Molecule

ID:72080

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈ClN₃OS
Molecular Mass
359.87302
Exact Mass
359.08591089
Charge
0
InChI
InChI=1S/C18H18ClN3OS/c1-12(19)17(23)21-18-15(9-20)14-7-8-22(11-16(14)24-18)10-13-5-3-2-4-6-13/h2-6,12H,7-8,10-11H2,1H3,(H,21,23)
InChIKey
AFMOCRQNUQSDMO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(NC(=O)C(Cl)C)sc2c1CCN(C2)Cc1ccccc1
Isomeric Smiles
c1(c(c2c(s1)CN(CC2)Cc1ccccc1)C#N)NC(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
10.055725
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2254906
LogD (pH = 7.4)
3.7320075
Log P
3.957796
Molar Refractivity
98.4044
Polarizability
37.056847
Polar Surface Area
56.13
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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