Molecule

ID:14287

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₄S
Molecular Mass
282.7923
Exact Mass
282.07059518
Charge
0
InChI
InChI=1S/C12H15ClN4S/c1-3-17-11(15-16-12(17)18)7-14-9-5-4-8(2)10(13)6-9/h4-6,14H,3,7H2,1-2H3,(H,16,18)
InChIKey
HCFVOKSKJIFQPM-UHFFFAOYSA-N
Canonic Smiles
CCn1c(CNc2ccc(c(c2)Cl)C)nnc1S
Isomeric Smiles
c1(n(c(nn1)S)CC)CNc1cc(c(cc1)C)Cl
Calculated Properties
JChem
Acid pKa
7.446665
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6346614
LogD (pH = 7.4)
2.3762026
Log P
2.640149
Molar Refractivity
80.3368
Polarizability
29.149666
Polar Surface Area
42.74
Rotatable Bonds
4
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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