Mrv0541 02241205372D          

 17 17  0  0  0  0            999 V2000
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0943

> <DATABASE_NAME>
t3db

> <SMILES>
CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)

> <INCHI_KEY>
AMRQXHFXNZFDCH-UHFFFAOYSA-N

> <FORMULA>
C12H16N2O3

> <MOLECULAR_WEIGHT>
236.267

> <EXACT_MASS>
236.116092388

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.038188843159325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(ethylcarbamoyl)ethyl N-phenylcarbamate

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.6505362766666667

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.06280493304343

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.00311125023201

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9773487445434794

> <JCHEM_POLAR_SURFACE_AREA>
67.42999999999999

> <JCHEM_REFRACTIVITY>
64.59060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbetamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0943

> <NAME>
Carbetamide

> <CAS>
16118-49-3

> <SYNONYMS>
(Phenylcarbamoyloxy)-2-N-ethylpropionamide; (R)-N-Ethyl-2-(((phenylamino)carbonyl)oxy)propanamide; 1-(Ethylcarbamoyl)ethyl phenylcarbamate; 2-(Ethylamino)-1-methyl-2-oxoethyl phenylcarbamate; 2-Phenyl-carbamoyloxy-N-aethyl-propionamid; Carbetamex; Carbetamid; Carbethamide; D-(-)-1-(Ethylcarbamoyl)ethyl phenylcarbamate; D-n-ethylacetamide carbanilate; D-n-ethyllactamide carbanilate; D-n-ethyllactamide carbanilate (ester); Legurame; N-Phenyl-1-(ethylcarbamoyl-1)-ethylcarbamate, D isomer

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

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