Mrv1533004171520562D
16 16 0 0 0 0 999 V2000
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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
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
0.0000 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
-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
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
6 12 1 0 0 0 0
12 13 1 0 0 0 0
11 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
M CHG 2 14 1 16 -1
M END
> <DATABASE_ID>
MMDBc0005278
> <DATABASE_NAME>
MIME
> <SMILES>
COC(=O)CC1=CC(O)=CC(=C1O)[N+]([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO6/c1-16-8(12)3-5-2-6(11)4-7(9(5)13)10(14)15/h2,4,11,13H,3H2,1H3
> <INCHI_KEY>
NBFISYVVWKCRKR-UHFFFAOYSA-N
> <FORMULA>
C9H9NO6
> <MOLECULAR_WEIGHT>
227.172
> <EXACT_MASS>
227.042987014
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
20.079040228782397
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl 2-(2,5-dihydroxy-3-nitrophenyl)acetate
> <ALOGPS_LOGP>
1.39
> <JCHEM_LOGP>
1.0897417073333335
> <ALOGPS_LOGS>
-2.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.638448931147424
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.85561382893579
> <JCHEM_PKA_STRONGEST_BASIC>
-6.026761042825805
> <JCHEM_POLAR_SURFACE_AREA>
109.9
> <JCHEM_REFRACTIVITY>
52.41700000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.14e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(2,5-dihydroxy-3-nitrophenyl)acetate
> <JCHEM_VEBER_RULE>
0
$$$$