Molecule

ID:5655

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄ClN₃O₂S
Molecular Mass
381.92006
Exact Mass
381.1277757
Charge
0
InChI
InChI=1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)
InChIKey
WEYNBWVKOYCCQT-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1ccc(o1)CSCCNC(=O)Nc1ccc(c(c1)Cl)C)C
Isomeric Smiles
Clc1c(C)ccc(NC(=O)NCCSCc2oc(cc2)CN(C)C)c1
Calculated Properties
JChem
Acid pKa
13.646641
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.8646465
LogD (pH = 7.4)
2.6349368
Log P
3.3973541
Molar Refractivity
107.0932
Polarizability
40.23389
Polar Surface Area
57.51
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.48
LOG S
-4.23
Solubility (Water)
2.23e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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