Mrv1652306031608062D          

  9  8  0  0  0  0            999 V2000
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  6  9  1  4  0  0  0
M  END
> <DATABASE_ID>
CHEM044353

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)CCCN=CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O/c1-8(2)5-3-4-7-6-9/h6H,3-5H2,1-2H3,(H,7,9)

> <INCHI_KEY>
WFBDWTZOYPUBQZ-UHFFFAOYSA-N

> <FORMULA>
C6H14N2O

> <MOLECULAR_WEIGHT>
130.191

> <EXACT_MASS>
130.110613079

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.213805613343169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-(dimethylamino)propyl]methanimidic acid

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-2.6152053805173945

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.308000869562762

> <JCHEM_PKA_STRONGEST_BASIC>
13.50650325862695

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
38.2783

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(dimethylamino)propyl]methanimidic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-[3-(dimethylamino)propyl]formamide

> <CAS>
5922-69-0

$$$$