Molecule

ID:13096

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃
Molecular Mass
237.2997
Exact Mass
237.1265975
Charge
0
InChI
InChI=1S/C15H15N3/c16-12-8-5-11(6-9-12)7-10-15-17-13-3-1-2-4-14(13)18-15/h1-6,8-9H,7,10,16H2,(H,17,18)
InChIKey
WRQCBLDRUKMAOQ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)CCc1nc2c([nH]1)cccc2
Isomeric Smiles
c1ccc2c(c1)nc([nH]2)CCc1ccc(cc1)N
Calculated Properties
JChem
Acid pKa
12.561092
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0893528
LogD (pH = 7.4)
2.8071575
Log P
2.8325512
Molar Refractivity
73.4325
Polarizability
28.979176
Polar Surface Area
54.7
Rotatable Bonds
3
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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