Mrv0541 02231219042D          

  9  8  0  0  0  0            999 V2000
   -0.0361    0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -0.0322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5951    0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226   -0.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
BMDB0001345

> <DATABASE_NAME>
bmdb

> <SMILES>
C[N+](C)(C)CCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1

> <INCHI_KEY>
OITBLCDWXSXNCN-UHFFFAOYSA-N

> <FORMULA>
C7H16NO

> <MOLECULAR_WEIGHT>
130.208

> <EXACT_MASS>
130.123189139

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.687151604805475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(4-oxobutyl)azanium

> <ALOGPS_LOGP>
-3.07

> <JCHEM_LOGP>
-4.127126153471745

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.358391411732825

> <JCHEM_PKA_STRONGEST_BASIC>
-6.950102153557849

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.515299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethylaminobutyraldehyde

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0001345

> <GENERIC_NAME>
4-Trimethylammoniobutanal

> <SYNONYMS>
4-Trimethylammoniobutanal; gamma-Trimethylaminobutyraldehyde; N,N,N-trimethyl-4-oxo-1-Butanaminium; trimethyl-(4-oxobutyl)ammonium; Trimethylaminobutyraldehyde

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