Molecule

ID:28066

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈ClN₃OS
Molecular Mass
323.84092
Exact Mass
323.08591089
Charge
0
InChI
InChI=1S/C15H18ClN3OS/c1-5-6-19-14(17-18-15(19)21)11(4)20-12-7-9(2)13(16)10(3)8-12/h5,7-8,11H,1,6H2,2-4H3,(H,18,21)
InChIKey
LIZUBNKKKIEKQN-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1C(Oc1cc(C)c(c(c1)C)Cl)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1cc(c(c(c1)C)Cl)C)C)CC=C
Calculated Properties
JChem
Acid pKa
7.5347643
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.4624696
LogD (pH = 7.4)
4.2392454
Log P
4.466327
Molar Refractivity
90.5554
Polarizability
33.957584
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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