Molecule

ID:10113

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₂
Molecular Mass
149.14668
Exact Mass
149.04767847
Charge
0
InChI
InChI=1S/C8H7NO2/c10-5-8(6-11)7-1-3-9-4-2-7/h1-6,8H
InChIKey
RYYVVCNGQOENKM-UHFFFAOYSA-N
Canonic Smiles
O=CC(c1ccncc1)C=O
Isomeric Smiles
n1ccc(cc1)C(C=O)C=O
Calculated Properties
JChem
Acid pKa
6.33667
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.25797567
LogD (pH = 7.4)
-1.29401
Log P
-0.18923195
Molar Refractivity
39.6496
Polarizability
15.108366
Polar Surface Area
47.03
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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