Molecule

ID:13386

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClN₃
Molecular Mass
249.73924
Exact Mass
249.10327521
Charge
0
InChI
InChI=1S/C13H16ClN3/c14-13-5-2-1-4-12(13)10-15-6-3-8-17-9-7-16-11-17/h1-2,4-5,7,9,11,15H,3,6,8,10H2
InChIKey
UEXOSTHHNSNAHY-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1CNCCCn1cncc1
Isomeric Smiles
c1ccc(c(c1)CNCCCn1ccnc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.4878503
LogD (pH = 7.4)
0.41564658
Log P
2.102526
Molar Refractivity
70.9167
Polarizability
27.409426
Polar Surface Area
29.85
Rotatable Bonds
6
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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