Molecule

ID:114798

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁ClN₄
Molecular Mass
186.64204
Exact Mass
186.06722405
Charge
0
InChI
InChI=1S/C7H11ClN4/c1-4(2)12-7-5(9)6(8)10-3-11-7/h3-4H,9H2,1-2H3,(H,10,11,12)
InChIKey
LWHSQBMRCOGJRA-UHFFFAOYSA-N
Canonic Smiles
CC(Nc1ncnc(c1N)Cl)C
Isomeric Smiles
c1(c(c(ncn1)Cl)N)NC(C)C
Calculated Properties
JChem
Acid pKa
19.246038
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8841051
LogD (pH = 7.4)
0.8856305
Log P
0.88565
Molar Refractivity
52.9635
Polarizability
18.323414
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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