Molecule

ID:12480

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₃
Molecular Mass
197.66468
Exact Mass
197.07197508
Charge
0
InChI
InChI=1S/C9H12ClN3/c10-8-4-5-9(12-11-8)13-6-2-1-3-7-13/h4-5H,1-3,6-7H2
InChIKey
LCZPIRFDMBEGAZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)N1CCCCC1
Isomeric Smiles
c1(nnc(cc1)N1CCCCC1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1527016
LogD (pH = 7.4)
2.1528904
Log P
2.1528928
Molar Refractivity
56.5146
Polarizability
20.117027
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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