Molecule

ID:28003

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆ClN₃OS
Molecular Mass
309.81434
Exact Mass
309.07026083
Charge
0
InChI
InChI=1S/C14H16ClN3OS/c1-4-5-18-12(16-17-14(18)20)8-19-11-6-9(2)13(15)10(3)7-11/h4,6-7H,1,5,8H2,2-3H3,(H,17,20)
InChIKey
WIDOHVGVVBBGED-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(COc2cc(C)c(c(c2)C)Cl)nnc1S
Isomeric Smiles
n1(c(nnc1COc1cc(c(c(c1)C)Cl)C)S)CC=C
Calculated Properties
JChem
Acid pKa
7.4766183
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8931558
LogD (pH = 7.4)
3.6465883
Log P
3.897563
Molar Refractivity
86.0615
Polarizability
32.12029
Polar Surface Area
39.94
Rotatable Bonds
5
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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