Molecule

ID:83137

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₂
Molecular Mass
199.20536
Exact Mass
199.06332853
Charge
0
InChI
InChI=1S/C12H9NO2/c14-12(15)10-6-7-13-11(8-10)9-4-2-1-3-5-9/h1-8H,(H,14,15)
InChIKey
OMMKWOVBOKXXQU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccnc(c1)c1ccccc1
Isomeric Smiles
n1c(cc(cc1)C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.6285567
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5439335
LogD (pH = 7.4)
-0.8991505
Log P
2.297744
Molar Refractivity
55.9215
Polarizability
22.718178
Polar Surface Area
50.19
Rotatable Bonds
2
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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