Xylulose-5-phosphate.mol
Mrv1652305271900322D
15 16 0 0 0 0 999 V2000
-1.4289 -0.8250 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 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
0.0000 1.6500 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
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 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 -1.6500 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 -0.8250 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
-2.1434 -0.4125 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 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 2 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
10 11 1 0 0 0 0
10 12 2 0 0 0 0
6 12 1 0 0 0 0
12 13 1 0 0 0 0
2 13 2 0 0 0 0
1 14 2 0 0 0 0
1 15 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033730
> <DATABASE_NAME>
MIME
> <SMILES>
OC(=O)C1=NC2=C(O)C=CC=C2C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
> <INCHI_KEY>
FBZONXHGGPHHIY-UHFFFAOYSA-N
> <FORMULA>
C10H7NO4
> <MOLECULAR_WEIGHT>
205.1669
> <EXACT_MASS>
205.037507717
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
19.064003634931545
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4,8-dihydroxyquinoline-2-carboxylic acid
> <ALOGPS_LOGP>
2.01
> <JCHEM_LOGP>
-0.16662861726590097
> <ALOGPS_LOGS>
-2.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.066086911279461
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1352227807412834
> <JCHEM_PKA_STRONGEST_BASIC>
5.753313640791366
> <JCHEM_POLAR_SURFACE_AREA>
90.65
> <JCHEM_REFRACTIVITY>
50.8253
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.63e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
xanthurenic acid
> <JCHEM_VEBER_RULE>
0
$$$$