Mrv1652309032023522D
13 12 0 0 0 0 999 V2000
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 1.2375 0.0000 O 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
1.4289 0.8250 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
-1.4290 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 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
0.7145 -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 O 0 0 0 0 0 0 0 0 0 0 0 0
4 11 1 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
5 4 2 0 0 0 0
6 4 1 0 0 0 0
8 7 2 0 0 0 0
10 8 1 0 0 0 0
8 9 1 0 0 0 0
12 10 1 0 0 0 0
11 12 1 0 0 0 0
1 12 1 0 0 0 0
12 13 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006159
> <DATABASE_NAME>
CDB
> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
> <INCHI_KEY>
KRKNYBCHXYNGOX-UHFFFAOYSA-N
> <FORMULA>
C6H8O7
> <MOLECULAR_WEIGHT>
192.1235
> <EXACT_MASS>
192.02700261
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
15.53525731872116
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid
> <ALOGPS_LOGP>
-1.33
> <JCHEM_LOGP>
-1.3226874519999998
> <ALOGPS_LOGS>
-0.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
4.674836176324
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680732
> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931
> <JCHEM_POLAR_SURFACE_AREA>
132.13
> <JCHEM_REFRACTIVITY>
35.6239
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.06e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
citric acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006159
> <GENERIC_NAME>
Citric acid
$$$$