Molecule

ID:37177

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₃
Molecular Mass
185.65398
Exact Mass
185.07197508
Charge
0
InChI
InChI=1S/C8H12ClN3/c1-3-12(4-2)8-6-5-7(9)10-11-8/h5-6H,3-4H2,1-2H3
InChIKey
CLUVHLIUOIFYEE-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ccc(nn1)Cl)CC
Isomeric Smiles
c1cc(nnc1Cl)N(CC)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0159488
LogD (pH = 7.4)
2.0161402
Log P
2.0161426
Molar Refractivity
53.8698
Polarizability
19.001198
Polar Surface Area
29.02
Rotatable Bonds
3
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
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References
Bioactivity
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