Mrv1652311211610322D
13 13 0 0 0 0 999 V2000
1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 O 0 5 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
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 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
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 5 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
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
9 13 2 0 0 0 0
4 13 1 0 0 0 0
M CHG 4 2 1 3 -1 10 1 12 -1
M END
> <DATABASE_ID>
HMDB0246070
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H
> <INCHI_KEY>
UEMBNLWZFIWQFL-UHFFFAOYSA-N
> <FORMULA>
C6H4N2O5
> <MOLECULAR_WEIGHT>
184.107
> <EXACT_MASS>
184.012021237
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
14.636031949101062
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,5-dinitrophenol
> <ALOGPS_LOGP>
1.76
> <JCHEM_LOGP>
1.549648873
> <ALOGPS_LOGS>
-2.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.237725627422958
> <JCHEM_PKA_STRONGEST_BASIC>
-6.242588696855472
> <JCHEM_POLAR_SURFACE_AREA>
106.51000000000002
> <JCHEM_REFRACTIVITY>
40.6799
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.28e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,5-dinitrophenol
> <JCHEM_VEBER_RULE>
0
$$$$