Mrv0541 02231219462D          

  4  3  0  0  0  0            999 V2000
   17.0935  -14.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3790  -14.7247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9500  -14.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6645  -14.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003656

> <DATABASE_NAME>
bmdb

> <SMILES>
C\C=N\O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+

> <INCHI_KEY>
FZENGILVLUJGJX-NSCUHMNNSA-N

> <FORMULA>
C2H5NO

> <MOLECULAR_WEIGHT>
59.0672

> <EXACT_MASS>
59.037113787

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
5.937130074452533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-N-ethylidenehydroxylamine

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.3724821806666666

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.47413856395942

> <JCHEM_PKA_STRONGEST_BASIC>
3.2572588424764874

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
15.54

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
usaf AM-5

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0003656

> <GENERIC_NAME>
Acetaldehyde oxime

> <SYNONYMS>
(1E)-acetaldehyde oxime; (1E)-ethanal oxime; Acetaldoxime; Aldoxime; Ethanal oxime; Ethylidenehydroxylamine; Hydroiminoethane

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