Molecule

ID:60582

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃
Molecular Mass
213.2783
Exact Mass
213.1265975
Charge
0
InChI
InChI=1S/C13H15N3/c1-9-2-4-10(5-3-9)13-11-8-14-7-6-12(11)15-16-13/h2-5,14H,6-8H2,1H3,(H,15,16)
InChIKey
NMIYYRKHQJMJAY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1n[nH]c2c1CNCC2
Isomeric Smiles
C1CNCc2c1[nH]nc2c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
14.429507
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.97717744
LogD (pH = 7.4)
0.39702561
Log P
2.1134639
Molar Refractivity
66.0963
Polarizability
26.149002
Polar Surface Area
40.71
Rotatable Bonds
1
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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