4827
  Mrv0541 02231217562D          

  6  5  0  0  0  0            999 V2000
    3.0791    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04827

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)

> <INCHI_KEY>
JOYRKODLDBILNP-UHFFFAOYSA-N

> <FORMULA>
C3H7NO2

> <MOLECULAR_WEIGHT>
89.0932

> <EXACT_MASS>
89.047678473

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.3629351362934023e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
8.64441327256789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl carbamate

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.054189237333333376

> <ALOGPS_LOGS>
0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.473281507740328

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
20.8381

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04827

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Urethane

> <SYNONYMS>
Aethylcarbamat; Aethylurethan; Carbamic acid ethyl ester; Carbamidsaeure-aethylester; Ethyl carbamate; Ethylester kyseliny karbaminove; Uretan etylowy; Uretano; Urethan; Urethane; Urethanum

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