Molecule

ID:128421

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₄
Molecular Mass
198.65274
Exact Mass
198.06722405
Charge
0
InChI
InChI=1S/C8H11ClN4/c9-7-5-11-6-8(12-7)13-3-1-10-2-4-13/h5-6,10H,1-4H2
InChIKey
CJAWPFJGFFNXQI-UHFFFAOYSA-N
Canonic Smiles
Clc1cncc(n1)N1CCNCC1
Isomeric Smiles
Clc1nc(cnc1)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.404647
LogD (pH = 7.4)
-0.8124255
Log P
0.5286958
Molar Refractivity
53.1078
Polarizability
19.816515
Polar Surface Area
41.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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