Molecule

ID:3581

General Information
Structure
MolImage
Molecular Formula
C₇H₆O₄
Molecular Mass
154.12014
Exact Mass
154.02660867
Charge
0
InChI
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
InChIKey
YQUVCSBJEUQKSH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)O)O
Isomeric Smiles
OC(=O)c1ccc(O)c(O)c1
Calculated Properties
JChem
LogD (pH = 7.4)
-2.04
LogD (pH = 5.5)
-0.33
Log P
1.02
Rotatable Bonds
1
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
4.16
Polar Surface Area
77.76
Polarizability
13.85
Molar Refractivity
37.28
LOG S
-0.68
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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