Molecule

ID:48401

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₃
Molecular Mass
197.66468
Exact Mass
197.07197508
Charge
0
InChI
InChI=1S/C9H12ClN3/c10-8-6-11-7-9(12-8)13-4-2-1-3-5-13/h6-7H,1-5H2
InChIKey
KPEYFRURKBQSGA-UHFFFAOYSA-N
Canonic Smiles
Clc1cncc(n1)N1CCCCC1
Isomeric Smiles
n1c(N2CCCCC2)cncc1Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.914988
LogD (pH = 7.4)
1.9149903
Log P
1.9149903
Molar Refractivity
54.4944
Polarizability
20.1198
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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