Mrv0541 02241205012D          

 16 16  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0986

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC(C)=C(N(C)C)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15)

> <INCHI_KEY>
YNEVBPNZHBAYOA-UHFFFAOYSA-N

> <FORMULA>
C12H18N2O2

> <MOLECULAR_WEIGHT>
222.2835

> <EXACT_MASS>
222.13682783

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.059533970185058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dimethylamino)-3,5-dimethylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.605523959666667

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.77247596225958

> <JCHEM_PKA_STRONGEST_BASIC>
4.7821161807584325

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
65.2748

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mexacarbate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0986

> <NAME>
Mexacarbate

> <CAS>
315-18-4

> <SYNONYMS>
3,5-Dimethyl-4-(dimethylamino)phenyl methylcarbamate; 3,5-Xylenol, 4-(dimethylamino)-, methylcarbamate; 4-(Dimethylamine)-3,5-xylyl N-methylcarbamate; 4-(Dimethylamino)-3,5-dimethylphenol methylcarbamate; 4-(dimethylamino)-3,5-dimethylphenol, methylcarbamate; 4-(Dimethylamino)-3,5-dimethylphenyl methylcarbamate; 4-(Dimethylamino)-3,5-dimethylphenyl N-methylcarbamate; 4-(Dimethylamino)-3,5-xylenol, methylcarbamate; 4-(Dimethylamino)-3,5-xylenol, methylcarbamate (ester); 4-(Dimethylamino)-3,5-Xylyl methylcarbamate; 4-(N,N-Dimethylamino)-3,5-xylyl N-methylcarbamate; 4-Dimethylamino-3,5-Dimethylphenol Methylcarbamate Ester; 4-Dimethylamino-3,5-dimethylphenyl N-methylcarbamate; 4-Dimethylamino-3,5-xylyl methylc arbamate; 4-Dimethylamino-3,5-xylyl methylcarbamate; 4-Dimethylamino-3,5-xylyl N-methylcarbamate; 4-Dimethylamino-3,5-xylyl-N-methylcarbamate; Carbamic acid, methyl-, 4-(dimethylamino)-3,5-xylyl ester; Carbamic acid, methyl-, 4-dimethylamino-3,5-xylyl ester; Caswell No. 579B; Dowco 139; MAZ; Methyl-4-dimethylamino-3,5-xylyl carbamate; Methyl-4-dimethylamino-3,5-xylyl ester OF carbamic acid; Methylcarbamic acid, 4-(dimethylamino)-3,5-xylyl ester; Mexacarbamate; Mexacarbic acid; Mexacarbole; Mexicarbate; Phenol, 4-(dimethylamino)-3,5-dimethyl-, methylcarbamate; Zactran; Zectane; Zectran; Zectrane; Zextran

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Carbamate; Synthetic Compound

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