Molecule

ID:10112

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₂
Molecular Mass
149.14668
Exact Mass
149.04767847
Charge
0
InChI
InChI=1S/C8H7NO2/c10-5-7(6-11)8-3-1-2-4-9-8/h1-7H
InChIKey
ZQMMLUFYTCOQTB-UHFFFAOYSA-N
Canonic Smiles
O=CC(c1ccccn1)C=O
Isomeric Smiles
c1cnc(cc1)C(C=O)C=O
Calculated Properties
JChem
Acid pKa
-5.8432837
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.069635615
LogD (pH = 7.4)
-1.1569313
Log P
0.19661838
Molar Refractivity
39.2776
Polarizability
15.109501
Polar Surface Area
47.03
Rotatable Bonds
3
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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