Molecule

ID:89218

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃
Molecular Mass
223.27312
Exact Mass
223.11094743
Charge
0
InChI
InChI=1S/C14H13N3/c15-11-5-3-4-10(8-11)14-9-16-12-6-1-2-7-13(12)17-14/h1-9,12-13H,15H2
InChIKey
NXWUUVBGDHHZDU-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)C1=NC2C(N=C1)C=CC=C2
Isomeric Smiles
N1=C(c2cccc(c2)N)C=NC2C1C=CC=C2
Calculated Properties
JChem
Acid pKa
18.426725
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.51132804
LogD (pH = 7.4)
1.9262713
Log P
2.095229
Molar Refractivity
71.9647
Polarizability
25.717785
Polar Surface Area
50.74
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
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
Bioactivity
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