Molecule

ID:71141

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₀N₄
Molecular Mass
270.2881
Exact Mass
270.09054634
Charge
0
InChI
InChI=1S/C17H10N4/c18-8-11-5-6-15-16(7-11)21-17(10-20-15)13-9-19-14-4-2-1-3-12(13)14/h1-7,9-10,19H
InChIKey
HHJYLBZOUAKIFO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(c1)nc(cn2)c1c[nH]c2c1cccc2
Isomeric Smiles
n1cc(nc2cc(ccc12)C#N)c1c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
14.560104
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2869995
LogD (pH = 7.4)
3.287012
Log P
3.2870123
Molar Refractivity
79.0227
Polarizability
34.265125
Polar Surface Area
65.36
Rotatable Bonds
1
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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