Mrv1572004221603272D          

  6  5  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  4  0  0  0
M  END
> <DATABASE_ID>
CHEM016999

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC=NO

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO/c1-2-3-4-5-6/h4,6H,2-3H2,1H3

> <INCHI_KEY>
KGGVGTQEGGOZRN-UHFFFAOYSA-N

> <FORMULA>
C4H9NO

> <MOLECULAR_WEIGHT>
87.122

> <EXACT_MASS>
87.068413914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.853470475134738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-butylidenehydroxylamine

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.7726223313333331

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.343809789147375

> <JCHEM_PKA_STRONGEST_BASIC>
3.4339287914961667

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
24.767899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyraldoxime

> <JCHEM_VEBER_RULE>
1

> <NAME>
Butanal oxime

> <CAS>
110-69-0

> <SYNONYMS>
N-butylidenehydroxylamine

$$$$