Molecule

ID:104207

General Information
Structure
MolImage
Molecular Formula
C₈H₆O₄
Molecular Mass
166.13084
Exact Mass
166.02660867
Charge
0
InChI
InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKey
QQVIHTHCMHWDBS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)C(=O)O
Isomeric Smiles
OC(=O)c1cccc(c1)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-5.01
LogD (pH = 5.5)
-1.81
Log P
1.29
Rotatable Bonds
2
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.55
Polar Surface Area
74.60
Polarizability
15.14
Molar Refractivity
40.57
LOG S
-1.61
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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