Molecule

ID:36110

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇ClN₂O₂S
Molecular Mass
336.83638
Exact Mass
336.06992647
Charge
0
InChI
InChI=1S/C16H17ClN2O2S/c1-10(22-13-6-4-12(18)5-7-13)16(20)19-14-9-11(17)3-8-15(14)21-2/h3-10H,18H2,1-2H3,(H,19,20)
InChIKey
DJEIIMSIJWXHTD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)C(Sc1ccc(cc1)N)C)Cl
Isomeric Smiles
C(=O)(Nc1cc(ccc1OC)Cl)C(Sc1ccc(N)cc1)C
Calculated Properties
JChem
Acid pKa
11.874935
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.3668728
LogD (pH = 7.4)
3.3883314
Log P
3.3886259
Molar Refractivity
93.7887
Polarizability
35.211277
Polar Surface Area
64.35
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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