Molecule
ID:39735
General Information
Molecular Formula
C₁₃H₈N₂O₃
Molecular Mass
240.21422
Exact Mass
240.05349213
Charge
0
InChI
InChI=1S/C13H8N2O3/c14-7-8-11(9-3-1-5-16-9)12(18-13(8)15)10-4-2-6-17-10/h1-6H,15H2
InChIKey
RDQSOEAGWZLHBE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)oc(c1c1ccco1)c1ccco1
Isomeric Smiles
o1c(ccc1)c1c(oc(c1C#N)N)c1ccco1
Calculated Properties
JChem
Acid pKa
15.873963
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5648977
LogD (pH = 7.4)
1.5648977
Log P
1.5648977
Molar Refractivity
63.1784
Polarizability
25.822472
Polar Surface Area
89.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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