Mrv2104 05242323092D
13 13 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
0.0000 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
0.0000 -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
1.1018 1.9659 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
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 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
0.6646 2.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9263 1.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 1.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
M END
> <DATABASE_ID>
NP0333805
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC1CC(O)(CC(O)C1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)
> <INCHI_KEY>
AAWZDTNXLSGCEK-UHFFFAOYNA-N
> <FORMULA>
C7H12O6
> <MOLECULAR_WEIGHT>
192.167
> <EXACT_MASS>
192.063388106
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
17.22563321641281
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
> <JCHEM_LOGP>
-2.695289832666667
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.018080332672673
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4612227386581726
> <JCHEM_PKA_STRONGEST_BASIC>
-3.23110633565766
> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001
> <JCHEM_REFRACTIVITY>
39.7052
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
quinic acid
> <JCHEM_VEBER_RULE>
0
$$$$