Molecule

ID:34616

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClN₃
Molecular Mass
249.73924
Exact Mass
249.10327521
Charge
0
InChI
InChI=1S/C13H16ClN3/c14-10-3-4-11-12(7-10)17-13(16-11)6-9-2-1-5-15-8-9/h3-4,7,9,15H,1-2,5-6,8H2,(H,16,17)
InChIKey
MMOIJSZYUPRGBN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)nc([nH]2)CC1CCCNC1
Isomeric Smiles
c1(ccc2c(c1)nc([nH]2)CC1CCCNC1)Cl
Calculated Properties
JChem
Acid pKa
12.4184475
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.25322
LogD (pH = 7.4)
-0.31264824
Log P
2.3567464
Molar Refractivity
69.1437
Polarizability
28.283861
Polar Surface Area
40.71
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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