Mrv1652305271900232D          

  7  7  0  0  0  0            999 V2000
    0.7071   -4.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -5.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -5.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -5.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -5.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071   -3.7179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -3.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003189

> <DATABASE_NAME>
chemdb

> <SMILES>
O=NN1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2

> <INCHI_KEY>
WNYADZVDBIBLJJ-UHFFFAOYSA-N

> <FORMULA>
C4H8N2O

> <MOLECULAR_WEIGHT>
100.1191

> <EXACT_MASS>
100.063662888

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.022490879798205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-nitrosopyrrolidine

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
0.44441128899999993

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.302222199297011

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
27.591500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-nitrosopyrrolidine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4229

> <NAME>
N-Nitroso-pyrrolidine

> <CAS>
930-55-2

> <SYNONYMS>
1-Nitroso-Pyrrolidine; 1-Nitrosopyrrolidine; 1-nitrosopyrrolidine; <i>N</i>-Nitrosopyrrolidine; N-Nitroso-1-Pyrrolidinamine; N-nitrosopyrrolidine; N-Nitrosopyrrolidine; N-Nitrosopyrrolidine (NPYR); Nitroso-Pyrrolidine; Nitrosopyrrolidine; Tetrahydro-N-nitroso-Pyrrole

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Cigarette Toxin; Synthetic Compound; Food Additive

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