Molecule

ID:10975

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃
Molecular Mass
237.2997
Exact Mass
237.1265975
Charge
0
InChI
InChI=1S/C15H15N3/c16-12-7-8-13-14(10-12)18-15(17-13)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9,16H2,(H,17,18)
InChIKey
DSEGXNNENRPZAP-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)nc([nH]2)CCc1ccccc1
Isomeric Smiles
n1c([nH]c2c1cc(N)cc2)CCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.509168
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.4694602
LogD (pH = 7.4)
2.395832
Log P
2.8325512
Molar Refractivity
73.4325
Polarizability
28.972347
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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