Molecule

ID:30467

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO
Molecular Mass
145.15798
Exact Mass
145.05276385
Charge
0
InChI
InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
InChIKey
OLNJUISKUQQNIM-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]c2c1cccc2
Isomeric Smiles
c1(c[nH]c2c1cccc2)C=O
Calculated Properties
JChem
LogD (pH = 7.4)
1.78
LogD (pH = 5.5)
1.78
Log P
1.78
Rotatable Bonds
1
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
13.54
Polar Surface Area
32.86
Polarizability
15.00
Molar Refractivity
43.73
LOG S
-2.15
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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