Molecule

ID:116173

General Information
Structure
Molecular Formula
C₁₅H₂₀ClN₃OS
Molecular Mass
325.8568
Exact Mass
325.10156096
Charge
0
InChI
InChI=1S/C15H20ClN3OS/c1-11-9-12(16)10-13-14(11)18-15(21-13)17-3-2-4-19-5-7-20-8-6-19/h9-10H,2-8H2,1H3,(H,17,18)
InChIKey
JMKZARJRKZALLF-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(C)c2c(c1)sc(n2)NCCCN1CCOCC1
Isomeric Smiles
n1c(sc2c1c(cc(c2)Cl)C)NCCCN1CCOCC1
Calculated Properties
JChem
Acid pKa
16.148724
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1127098
LogD (pH = 7.4)
3.183863
Log P
3.2480698
Molar Refractivity
88.6008
Polarizability
34.758774
Polar Surface Area
37.39
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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