Molecule

ID:81552

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈ClN₃S
Molecular Mass
343.87362
Exact Mass
343.09099627
Charge
0
InChI
InChI=1S/C18H18ClN3S/c1-18(2,3)13-6-4-12(5-7-13)16-20-21-17(23)22(16)15-10-8-14(19)9-11-15/h4-11H,1-3H3,(H,21,23)
InChIKey
XKULROXVGOGMDR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)C(C)(C)C
Isomeric Smiles
n1c(n(c2ccc(cc2)Cl)c(n1)c1ccc(cc1)C(C)(C)C)S
Calculated Properties
JChem
Acid pKa
7.855742
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.2762046
LogD (pH = 7.4)
5.151965
Log P
5.2781
Molar Refractivity
120.278
Polarizability
39.027325
Polar Surface Area
30.71
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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