Molecule

ID:39848

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₃
Molecular Mass
177.15678
Exact Mass
177.04259309
Charge
0
InChI
InChI=1S/C9H7NO3/c11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H,11,12)
InChIKey
BVSIAYQIMUUCRW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1noc2c1cccc2
Isomeric Smiles
n1c(CC(=O)O)c2c(o1)cccc2
Calculated Properties
JChem
Acid pKa
4.3886123
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.23816651
LogD (pH = 7.4)
-1.5164882
Log P
1.3802677
Molar Refractivity
44.7633
Polarizability
18.03338
Polar Surface Area
63.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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