Molecule

ID:1946

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₇
Molecular Mass
190.10764
Exact Mass
190.01135253
Charge
0
InChI
InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-/m1/s1
InChIKey
UFSCUAXLTRFIDC-UWTATZPHSA-N
Canonic Smiles
OC(=O)C[C@H](C(=O)C(=O)O)C(=O)O
Isomeric Smiles
OC(=O)C[C@@H](C(=O)O)C(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.3778849
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-6.043961
LogD (pH = 7.4)
-9.686315
Log P
-0.37458444
Molar Refractivity
35.1747
Polarizability
13.966368
Polar Surface Area
128.97
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.55
LOG S
-1.41
Solubility (Water)
7.47e+00 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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