Molecule

ID:57485

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁ClN₄
Molecular Mass
186.64204
Exact Mass
186.06722405
Charge
0
InChI
InChI=1S/C7H11ClN4/c1-4(2)10-6-3-5(8)11-7(9)12-6/h3-4H,1-2H3,(H3,9,10,11,12)
InChIKey
UCOIYRGMDBGBOU-UHFFFAOYSA-N
Canonic Smiles
CC(Nc1cc(Cl)nc(n1)N)C
Isomeric Smiles
n1c(nc(cc1NC(C)C)Cl)N
Calculated Properties
JChem
Acid pKa
16.399078
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4164971
LogD (pH = 7.4)
1.5622133
Log P
1.564436
Molar Refractivity
52.9095
Polarizability
18.318419
Polar Surface Area
63.83
Rotatable Bonds
2
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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