Molecule

ID:116445

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₃
Molecular Mass
177.15678
Exact Mass
177.04259309
Charge
0
InChI
InChI=1S/C9H7NO3/c1-5-2-3-7-6(10-5)4-8(13-7)9(11)12/h2-4H,1H3,(H,11,12)
InChIKey
NQHUVFJSRPKVPV-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(n1)cc(o2)C(=O)O
Isomeric Smiles
c1(cc2nc(ccc2o1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7793407
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3458841
LogD (pH = 7.4)
-2.4492455
Log P
0.4098787
Molar Refractivity
44.0954
Polarizability
17.929081
Polar Surface Area
63.33
Rotatable Bonds
1
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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