Mrv0541 02241204102D          

 20 20  0  0  0  0            999 V2000
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   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
   -2.1434   -0.4125    0.0000 N   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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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
    0.0000    0.8250    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
    1.4289    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
    2.1434   -0.4125    0.0000 C   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
    2.1434   -1.2375    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0998

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO3/c1-5-6-14(18)10-17-16(19)20-15-8-12(4)7-13(9-15)11(2)3/h7-9,11H,5-6,10H2,1-4H3,(H,17,19)

> <INCHI_KEY>
GGRLUNQHANDPSC-UHFFFAOYSA-N

> <FORMULA>
C16H23NO3

> <MOLECULAR_WEIGHT>
277.3587

> <EXACT_MASS>
277.167793607

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.95180362775976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-5-(propan-2-yl)phenyl N-(2-oxopentyl)carbamate

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
4.181781205333334

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.515479540732986

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.458589767620655

> <JCHEM_PKA_STRONGEST_BASIC>
-7.645500426015833

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
78.8594

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropyl-5-methylphenyl N-(2-oxopentyl)carbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0998

> <NAME>
Promacyl

> <CAS>
34264-24-9

> <SYNONYMS>
5-Methyl-m-cumenyl butyryl (methyl)carbamate; 5-Methyl-m-cumenyl butyryl(methyl)carbamate; Butyrylmethyl carbamic acid m-cym-5-yl ester; CARBAMIC ACID, BUTYRYLMETHYL-, m-CYM-5-YL ESTER; m-Cym-5-yl butyrylmethyl carbamate; m-Cym-5-yl butyrylmethyl carbamate (8CI); Promicide

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

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