Molecule

ID:30033

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃
Molecular Mass
235.28382
Exact Mass
235.11094743
Charge
0
InChI
InChI=1S/C15H13N3/c16-15-10-14(17-18-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H3,16,17,18)
InChIKey
PMNPUUUDKHRGAH-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]nc(c1)c1ccc(cc1)c1ccccc1
Isomeric Smiles
c1c(n[nH]c1N)c1ccc(cc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.292237
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.2132442
LogD (pH = 7.4)
3.2180345
Log P
3.218096
Molar Refractivity
73.5995
Polarizability
30.354727
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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