Molecule

ID:55417

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂ClN₃O
Molecular Mass
177.63198
Exact Mass
177.0668897
Charge
0
InChI
InChI=1S/C6H11N3O.ClH/c1-4-5(7)6(10-3)8-9(4)2;/h7H2,1-3H3;1H
InChIKey
LSVHEHXZCZMADY-UHFFFAOYSA-N
Canonic Smiles
COc1nn(c(c1N)C)C.Cl
Isomeric Smiles
c1(c(c(nn1C)OC)N)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.20851585
LogD (pH = 7.4)
0.20852736
Log P
0.2085275
Molar Refractivity
51.5882
Polarizability
14.343323
Polar Surface Area
53.07
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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