Molecule

ID:13517

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃
Molecular Mass
223.27312
Exact Mass
223.11094743
Charge
0
InChI
InChI=1S/C14H13N3/c15-11-7-5-10(6-8-11)9-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9,15H2,(H,16,17)
InChIKey
PNSYWRFRQUUYMG-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)Cc1nc2c([nH]1)cccc2
Isomeric Smiles
c1ccc2c(c1)nc([nH]2)Cc1ccc(cc1)N
Calculated Properties
JChem
Acid pKa
12.267226
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8721545
LogD (pH = 7.4)
2.3750703
Log P
2.3879826
Molar Refractivity
68.8315
Polarizability
27.211222
Polar Surface Area
54.7
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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