Molecule

ID:58663

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃
Molecular Mass
197.23584
Exact Mass
197.09529737
Charge
0
InChI
InChI=1S/C12H11N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-9H,(H2,13,14)/b15-9+
InChIKey
KALDJMVBXSDADO-OQLLNIDSSA-N
Canonic Smiles
Nc1ncccc1/N=C/c1ccccc1
Isomeric Smiles
c1cnc(c(c1)/N=C/c1ccccc1)N
Calculated Properties
JChem
Acid pKa
19.797813
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0136473
LogD (pH = 7.4)
2.3873649
Log P
2.395366
Molar Refractivity
64.2446
Polarizability
22.719852
Polar Surface Area
51.27
Rotatable Bonds
2
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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