Mrv1652311101622572D
12 12 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
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 3 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 -1.6500 0.0000 O 0 5 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 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 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
5 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
2 11 1 0 0 0 0
11 12 1 0 0 0 0
M CHG 2 6 1 8 -1
M END
> <DATABASE_ID>
CHEM046347
> <DATABASE_NAME>
chemdb
> <SMILES>
CC1=CC=C(C(C)=C1O)[N+]([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO3/c1-5-3-4-7(9(11)12)6(2)8(5)10/h3-4,10H,1-2H3
> <INCHI_KEY>
TZASZCQVZPLXHP-UHFFFAOYSA-N
> <FORMULA>
C8H9NO3
> <MOLECULAR_WEIGHT>
167.164
> <EXACT_MASS>
167.058243154
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
16.224117259442174
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2,6-dimethyl-3-nitrophenol
> <ALOGPS_LOGP>
2.57
> <JCHEM_LOGP>
2.6365074623333333
> <ALOGPS_LOGS>
-2.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.887668669415563
> <JCHEM_PKA_STRONGEST_BASIC>
-6.052250874172835
> <JCHEM_POLAR_SURFACE_AREA>
63.370000000000005
> <JCHEM_REFRACTIVITY>
44.4418
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.56e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyl-3-nitrophenol
> <JCHEM_VEBER_RULE>
0
> <NAME>
2,6-dimethyl-3-nitrophenol
$$$$