Mrv1652306031606022D          

 13 13  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042643

> <DATABASE_NAME>
chemdb

> <SMILES>
CNCCC1=CC=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O2/c1-10-7-6-8-2-4-9(5-3-8)11(12)13/h2-5,10H,6-7H2,1H3

> <INCHI_KEY>
PTPPVTUXJDJAGY-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O2

> <MOLECULAR_WEIGHT>
180.207

> <EXACT_MASS>
180.089877634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.886281612380174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[2-(4-nitrophenyl)ethyl]amine

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.7602400400000002

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.968691707147181

> <JCHEM_POLAR_SURFACE_AREA>
57.85

> <JCHEM_REFRACTIVITY>
51.3857

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl[2-(4-nitrophenyl)ethyl]amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
methyl[2-(4-nitrophenyl)ethyl]amine

> <CAS>
85176-37-0

$$$$