Molecule

ID:11033

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄
Molecular Mass
224.26118
Exact Mass
224.1061964
Charge
0
InChI
InChI=1S/C13H12N4/c1-9-2-5-11(6-3-9)17-15-12-7-4-10(14)8-13(12)16-17/h2-8H,14H2,1H3
InChIKey
NGXPIIYFSDAXOU-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)n1nc2c(n1)ccc(c2)N
Isomeric Smiles
n1(nc2c(n1)ccc(c2)N)c1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6867926
LogD (pH = 7.4)
2.6873922
Log P
2.6874
Molar Refractivity
79.1154
Polarizability
26.987993
Polar Surface Area
56.73
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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