4827
  Mrv1652305271900112D          

  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>
T3D4583

> <DATABASE_NAME>
t3db

> <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_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_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>
urethane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4583

> <NAME>
Ethyl carbamate

> <CAS>
51-79-6

> <SYNONYMS>
Aethylcarbamat; Aethylurethan; Carbamate, ethyl; Carbamic acid ethyl ester; Carbamic acid, ethyl ester; Carbamidsaeure-aethylester; Estane 5703; Ethyl aminoformate; Ethyl carbamic acid; Ethyl ester of carbamic acid; Ethyl urethan; Ethyl urethane; Ethylcarbamate; Ethylester kyseliny karbaminove; Ethylurethan; Ethylurethane; Leucethane; Leucothane; NH2COOC2H5; NSC 746; O-Ethyl carbamate; O-Ethyl urethane; O-Ethylurethane; Pracarbamin; Pracarbamine; U-Compound; Uretan; Uretan etylowy; Uretano; Urethan; Urethane; Urethane + ethanol (combination); Urethane, INN; Urethanum

> <TYPES>
Organic Compound; Amine; Ether; Ester; Pollutant; Food Toxin; Antineoplastic Agent; Anesthetic, Intravenous; Metabolite; Lachrymator; Synthetic Compound; Carcinogen

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