Molecule

ID:125209

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₄
Molecular Mass
180.15742
Exact Mass
180.04225874
Charge
0
InChI
InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)
InChIKey
SIUKXCMDYPYCLH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1cccc(c1O)O
Isomeric Smiles
c1cc(c(c(c1)O)O)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
3.8744597
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.101439655
LogD (pH = 7.4)
-1.7035939
Log P
1.5289556
Molar Refractivity
47.0217
Polarizability
17.454218
Polar Surface Area
77.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation