Molecule

ID:25629

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂N₂O₂
Molecular Mass
264.27868
Exact Mass
264.08987763
Charge
0
InChI
InChI=1S/C16H12N2O2/c1-10-4-2-6-12-13(16(19)20)8-14(18-15(10)12)11-5-3-7-17-9-11/h2-9H,1H3,(H,19,20)
InChIKey
PKWANJSPDQLZCC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1cccc2C)c1cccnc1
Isomeric Smiles
n1c2c(c(cc1c1cnccc1)C(=O)O)cccc2C
Calculated Properties
Provided by Enamine
CLogP
3.38
H Donor
1
Polar Surface Area
63.08
Rotatable Bonds
2
JChem
Log P
2.26
LogD (pH = 7.4)
-0.19
LogD (pH = 5.5)
1.30
Rotatable Bonds
2
H Donor
1
H Acceptors
4
Polar Surface Area
63.08
Molar Refractivity
74
Polarizability
27.92
Acid pKa
3.49
Lipinski's Rule of Five
true
LOG S
-3.53
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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