Molecule

ID:69750

General Information
Structure
MolImage
Molecular Formula
C₇H₆O₄
Molecular Mass
154.12014
Exact Mass
154.02660867
Charge
0
InChI
InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
InChIKey
AKEUNCKRJATALU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(O)cccc1O
Isomeric Smiles
C(=O)(c1c(cccc1O)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.20
LogD (pH = 5.5)
-1.04
Log P
2.32
Rotatable Bonds
1
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
1.64
Polar Surface Area
77.76
Polarizability
13.67
Molar Refractivity
37.28
LOG S
-0.68
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation