Molecule

ID:28002

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClN₃OS
Molecular Mass
297.80364
Exact Mass
297.07026083
Charge
0
InChI
InChI=1S/C13H16ClN3OS/c1-4-17-11(15-16-13(17)19)7-18-10-5-8(2)12(14)9(3)6-10/h5-6H,4,7H2,1-3H3,(H,16,19)
InChIKey
NKMALVBJLYOZCU-UHFFFAOYSA-N
Canonic Smiles
CCn1c(COc2cc(C)c(c(c2)C)Cl)nnc1S
Isomeric Smiles
n1(c(nnc1COc1cc(c(c(c1)C)Cl)C)S)CC
Calculated Properties
JChem
Acid pKa
7.4445877
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5183787
LogD (pH = 7.4)
3.2582579
Log P
3.523121
Molar Refractivity
81.6474
Polarizability
30.451506
Polar Surface Area
39.94
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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