Molecule

ID:90586

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₂
Molecular Mass
151.16256
Exact Mass
151.06332853
Charge
0
InChI
InChI=1S/C8H9NO2/c1-5-3-6(2)7(8(10)11)9-4-5/h3-4H,1-2H3,(H,10,11)
InChIKey
CRQQOEOERUUJFO-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc(c(c1)C)C(=O)O
Isomeric Smiles
n1cc(cc(c1C(=O)O)C)C
Calculated Properties
JChem
Acid pKa
1.0389975
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.12595738
LogD (pH = 7.4)
-0.78668433
Log P
0.17173758
Molar Refractivity
40.8677
Polarizability
15.312416
Polar Surface Area
50.19
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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