Molecule

ID:89322

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈ClN₃O₃S
Molecular Mass
367.85042
Exact Mass
367.07574013
Charge
0
InChI
InChI=1S/C16H18ClN3O3S/c1-4-23-15(21)11-9-19-16(24-3)20-14(11)18-8-10-5-6-13(22-2)12(17)7-10/h5-7,9H,4,8H2,1-3H3,(H,18,19,20)
InChIKey
WLOQDGSMJNYRRC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1NCc1ccc(c(c1)Cl)OC)SC
Isomeric Smiles
n1c(c(cnc1SC)C(=O)OCC)NCc1cc(c(cc1)OC)Cl
Calculated Properties
JChem
Acid pKa
15.264371
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.5905485
LogD (pH = 7.4)
4.604919
Log P
4.605106
Molar Refractivity
98.589
Polarizability
36.74868
Polar Surface Area
73.34
Rotatable Bonds
8
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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