Molecule

ID:62299

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄Cl₂N₂O₂S
Molecular Mass
403.36636
Exact Mass
402.09355438
Charge
0
InChI
InChI=1S/C18H23ClN2O2S.ClH/c1-13-16(7-12-23-15-6-3-2-5-14(15)19)24-17(21-13)18(22)8-4-10-20-11-9-18;/h2-3,5-6,20,22H,4,7-12H2,1H3;1H
InChIKey
QTEOZOGMRIGAIF-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(sc1CCOc1ccccc1Cl)C1(O)CCNCCC1.Cl
Isomeric Smiles
c1(nc(c(s1)CCOc1c(Cl)cccc1)C)C1(CCNCCC1)O.Cl
Calculated Properties
JChem
Acid pKa
13.069821
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.14159627
LogD (pH = 7.4)
0.83596706
Log P
3.0504405
Molar Refractivity
97.3717
Polarizability
38.106113
Polar Surface Area
54.38
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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