Molecule

ID:55511

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂ClN₃O
Molecular Mass
177.63198
Exact Mass
177.0668897
Charge
0
InChI
InChI=1S/C6H11N3O.ClH/c1-4(2)6-8-5(3-7)10-9-6;/h4H,3,7H2,1-2H3;1H
InChIKey
HSDXKDBBCZKHMD-UHFFFAOYSA-N
Canonic Smiles
NCc1onc(n1)C(C)C.Cl
Isomeric Smiles
n1c(noc1CN)C(C)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8287548
LogD (pH = 7.4)
0.606995
Log P
0.78977793
Molar Refractivity
38.3003
Polarizability
14.278079
Polar Surface Area
64.94
Rotatable Bonds
2
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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