Molecule

ID:76144

General Information
Structure
Molecular Formula
C₁₃H₉NO
Molecular Mass
195.21666
Exact Mass
195.06841391
Charge
0
InChI
InChI=1S/C13H9NO/c14-11-6-4-8-5-7-12(15)10-3-1-2-9(11)13(8)10/h1-7H,14H2
InChIKey
LNWQVXDBQBAGHD-UHFFFAOYSA-N
Canonic Smiles
O=C1C=Cc2c3c1cccc3c(cc2)N
Isomeric Smiles
O=C1C=Cc2ccc(c3c2c1ccc3)N
Calculated Properties
JChem
Acid pKa
16.763853
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0727072
LogD (pH = 7.4)
2.077568
Log P
2.0776303
Molar Refractivity
61.9696
Polarizability
23.72378
Polar Surface Area
43.09
Rotatable Bonds
0
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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