Mrv1533005141512322D
15 15 0 0 0 0 999 V2000
0.7145 2.0625 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
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 5 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
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 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
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 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 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 2 0 0 0 0
4 6 1 0 0 0 0
3 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
8 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
2 12 2 0 0 0 0
M CHG 4 4 1 6 -1 13 1 14 -1
M END
> <DATABASE_ID>
NP0339700
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1=C(C=C(NO)C=C1[N+]([O-])=O)[N+]([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H7N3O5/c1-4-6(9(12)13)2-5(8-11)3-7(4)10(14)15/h2-3,8,11H,1H3
> <INCHI_KEY>
HTTDEAQRSCMCQS-UHFFFAOYSA-N
> <FORMULA>
C7H7N3O5
> <MOLECULAR_WEIGHT>
213.149
> <EXACT_MASS>
213.038570337
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
18.092773720435193
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-(4-methyl-3,5-dinitrophenyl)hydroxylamine
> <ALOGPS_LOGP>
1.42
> <JCHEM_LOGP>
1.8749054926666666
> <ALOGPS_LOGS>
-2.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.962592232904896
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.788032540829736
> <JCHEM_PKA_STRONGEST_BASIC>
2.4750529099758465
> <JCHEM_POLAR_SURFACE_AREA>
118.54000000000002
> <JCHEM_REFRACTIVITY>
50.72740000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.62e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-hadnt
> <JCHEM_VEBER_RULE>
0
$$$$