Molecule

ID:3596

General Information
Structure
MolImage
Molecular Formula
C₆H₃O₇---
Molecular Mass
187.08382
Exact Mass
186.98787744
Charge
-3
InChI
InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h1,4,9H,(H,7,8)(H,10,11)(H,12,13)/p-3/b2-1-/t4-/m0/s1
InChIKey
WUUVSJBKHXDKBS-XDSMRRFISA-K
Canonic Smiles
[O-]C(=O)/C=C(/[C@@H](C(=O)[O-])O)\C(=O)[O-]
Isomeric Smiles
O[C@H](C(=O)[O-])/C(=C/C(=O)[O-])/C(=O)[O-]
Calculated Properties
JChem
Acid pKa
1.8873287
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-7.1808023
LogD (pH = 7.4)
-10.226448
Log P
-1.2361954
Molar Refractivity
69.08
Polarizability
13.861252
Polar Surface Area
140.62
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.54
LOG S
-0.79
Solubility (Water)
3.95e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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