Mrv1652307102021502D
17 19 0 0 1 0 999 V2000
-2.1450 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1450 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7013 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7013 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7012 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7012 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4437 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1450 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1450 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4437 0.2062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4437 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1450 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7425 1.4437 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
1 6 2 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
5 10 1 0 0 0 0
8 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
9 14 1 0 0 0 0
14 15 1 6 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0050134
> <DATABASE_NAME>
MIME
> <SMILES>
OC(=O)[C@@H]1C=CCC2=C1NC1=C(N2)C=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-6,8,14-15H,7H2,(H,16,17)/t8-/m1/s1
> <INCHI_KEY>
WGOVWFNMPRCMBJ-MRVPVSSYSA-N
> <FORMULA>
C13H12N2O2
> <MOLECULAR_WEIGHT>
228.251
> <EXACT_MASS>
228.089877634
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
23.624670458037862
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid
> <ALOGPS_LOGP>
1.66
> <JCHEM_LOGP>
0.5640699113333331
> <ALOGPS_LOGS>
-2.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.383959904077419
> <JCHEM_PKA_STRONGEST_BASIC>
0.2700118901531914
> <JCHEM_POLAR_SURFACE_AREA>
61.36
> <JCHEM_REFRACTIVITY>
69.9407
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.54e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$