Molecule

ID:131178

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂
Molecular Mass
177.17650199
Exact Mass
177.06657052
Charge
0
InChI
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/i10+2
InChIKey
SEOVTRFCIGRIMH-HRVHXUPCSA-N
Canonic Smiles
O[14C](=O)Cc1c[nH]c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(c[nH]2)C[14C](=O)O
Calculated Properties
JChem
Acid pKa
4.6618505
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.81362313
LogD (pH = 7.4)
-0.96409625
Log P
1.7097561
Molar Refractivity
48.4521
Polarizability
19.722364
Polar Surface Area
53.09
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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