Molecule

ID:13652

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12)
InChIKey
IENZCGNHSIMFJE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)cc[nH]2
Isomeric Smiles
OC(=O)c1ccc2c(c1)cc[nH]2
Calculated Properties
JChem
LogD (pH = 7.4)
-1.60
LogD (pH = 5.5)
-0.14
Log P
1.73
Rotatable Bonds
1
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
3.63
Polar Surface Area
53.09
Polarizability
16.07
Molar Refractivity
44.40
LOG S
-2.42
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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