Mrv1572004191601072D          

  7  6  0  0  0  0            999 V2000
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003959

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3

> <INCHI_KEY>
WBNQDOYYEUMPFS-UHFFFAOYSA-N

> <FORMULA>
C4H10N2O

> <MOLECULAR_WEIGHT>
102.137

> <EXACT_MASS>
102.07931295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
10.985217134167588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl(nitroso)amine

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.7522297316666665

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.3211225138529605

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
29.5477

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DANA

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-Nitrosodiethylamine

> <CAS>
55-18-5

> <SYNONYMS>
<i>N</i>-Nitrosodiethylamine; diethyl(nitroso)amine; N-nitrosodiethylamine (NDEA)

$$$$