Molecule

ID:40016

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₆
Molecular Mass
212.21072
Exact Mass
212.08104429
Charge
0
InChI
InChI=1S/C10H8N6/c11-9-14-10-13-6-4-8(16(10)15-9)7-3-1-2-5-12-7/h1-6H,(H2,11,15)
InChIKey
PNWHVVHZTPBRBK-UHFFFAOYSA-N
Canonic Smiles
Nc1nn2c(n1)nccc2c1ccccn1
Isomeric Smiles
n12c(nc(n2)N)nccc1c1ncccc1
Calculated Properties
JChem
Acid pKa
14.821158
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.79509676
LogD (pH = 7.4)
0.79778266
Log P
0.79781705
Molar Refractivity
70.7361
Polarizability
22.69993
Polar Surface Area
81.99
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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