Molecule

ID:1501

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₇
Molecular Mass
192.12352
Exact Mass
192.0270026
Charge
0
InChI
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m0/s1
InChIKey
ODBLHEXUDAPZAU-OKKQSCSOSA-N
Canonic Smiles
OC(=O)C[C@@H]([C@@H](C(=O)O)O)C(=O)O
Isomeric Smiles
O[C@@H]([C@H](CC(=O)O)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0683239
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-5.0456996
LogD (pH = 7.4)
-9.57552
Log P
-1.4463283
Molar Refractivity
35.7161
Polarizability
14.4795475
Polar Surface Area
132.13
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.35
LOG S
-0.56
Solubility (Water)
5.25e+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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