Molecule

ID:83070

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClN₃
Molecular Mass
247.72336
Exact Mass
247.08762514
Charge
0
InChI
InChI=1S/C13H14ClN3/c14-12-13(17-8-4-1-5-9-17)16-11-7-3-2-6-10(11)15-12/h2-3,6-7H,1,4-5,8-9H2
InChIKey
HDZLRVKTLOUROS-UHFFFAOYSA-N
Canonic Smiles
Clc1nc2ccccc2nc1N1CCCCC1
Isomeric Smiles
n1c(c(nc2c1cccc2)Cl)N1CCCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.6760633
LogD (pH = 7.4)
3.6761665
Log P
3.6761677
Molar Refractivity
70.2006
Polarizability
27.615196
Polar Surface Area
29.02
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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