Molecule

ID:6014

General Information
Structure
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Molecular Formula
C₁₃H₁₂N₄
Molecular Mass
224.26118
Exact Mass
224.1061964
Charge
0
InChI
InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)
InChIKey
UQVKZNNCIHJZLS-UHFFFAOYSA-N
Canonic Smiles
Cn1c(N)nc2c1cc(cn2)c1ccccc1
Isomeric Smiles
Nc1n(c2cc(c3ccccc3)cnc2n1)C
Calculated Properties
JChem
LogD (pH = 7.4)
2.09
LogD (pH = 5.5)
2.07
Log P
2.09
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.22
Polar Surface Area
56.73
Polarizability
24.68
Molar Refractivity
68.59
LOG S
-3.81
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
No Data Available
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Molecule Details
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References
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Bioactivity
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