Molecule

ID:50311

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃
Molecular Mass
213.2783
Exact Mass
213.1265975
Charge
0
InChI
InChI=1S/C13H15N3/c1-2-5-11(6-3-1)16-10-8-13(15-16)12-7-4-9-14-12/h1-3,5-6,8,10,12,14H,4,7,9H2
InChIKey
WJHGWYMRTDYVBH-UHFFFAOYSA-N
Canonic Smiles
C1CNC(C1)c1ccn(n1)c1ccccc1
Isomeric Smiles
n1n(ccc1C1NCCC1)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.811253
LogD (pH = 7.4)
0.46477446
Log P
2.3166387
Molar Refractivity
64.4318
Polarizability
25.605862
Polar Surface Area
29.85
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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