Molecule

ID:21476

General Information
Structure
MolImage
Molecular Formula
C₇H₆O₃
Molecular Mass
138.12074
Exact Mass
138.03169405
Charge
0
InChI
InChI=1S/C7H6O3/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)/b4-3+
InChIKey
ZCJLOOJRNPHKAV-ONEGZZNKSA-N
Canonic Smiles
OC(=O)/C=C/c1ccco1
Isomeric Smiles
c1(/C=C/C(=O)O)occc1
Calculated Properties
JChem
Acid pKa
3.298745
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.9877133
LogD (pH = 7.4)
-2.2300334
Log P
1.1963329
Molar Refractivity
35.4508
Polarizability
13.113409
Polar Surface Area
50.44
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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