Molecule

ID:124042

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₃
Molecular Mass
185.65398
Exact Mass
185.07197508
Charge
0
InChI
InChI=1S/C8H12ClN3/c1-6(2)5-10-8-4-3-7(9)11-12-8/h3-4,6H,5H2,1-2H3,(H,10,12)
InChIKey
WWKAEZGQGBNFMV-UHFFFAOYSA-N
Canonic Smiles
CC(CNc1ccc(nn1)Cl)C
Isomeric Smiles
n1nc(Cl)ccc1NCC(C)C
Calculated Properties
JChem
Acid pKa
18.910877
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9112608
LogD (pH = 7.4)
1.9115603
Log P
1.9115641
Molar Refractivity
53.882
Polarizability
19.001497
Polar Surface Area
37.81
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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