Molecule

ID:118226

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀ClN₃OS
Molecular Mass
325.8568
Exact Mass
325.10156096
Charge
0
InChI
InChI=1S/C15H20ClN3OS/c1-11-3-4-12(16)14-13(11)18-15(21-14)17-5-2-6-19-7-9-20-10-8-19/h3-4H,2,5-10H2,1H3,(H,17,18)
InChIKey
REEOXLMSDJWEBE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c2c1nc(s2)NCCCN1CCOCC1)Cl
Isomeric Smiles
c12c(nc(s1)NCCCN1CCOCC1)c(ccc2Cl)C
Calculated Properties
JChem
Acid pKa
16.13277
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1412659
LogD (pH = 7.4)
3.187945
Log P
3.2480698
Molar Refractivity
88.6008
Polarizability
34.779026
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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