Molecule

ID:35613

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁ClN₂O₂S
Molecular Mass
340.86814
Exact Mass
340.1012266
Charge
0
InChI
InChI=1S/C16H21ClN2O2S/c17-14-9-5-4-6-12(14)11-19(13-7-2-1-3-8-13)16(22)18-10-15(20)21/h4-6,9,13H,1-3,7-8,10-11H2,(H,18,22)(H,20,21)
InChIKey
XZXBECFETLAVCH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=S)N(C1CCCCC1)Cc1ccccc1Cl
Isomeric Smiles
C(=S)(N(Cc1c(Cl)cccc1)C1CCCCC1)NCC(=O)O
Calculated Properties
JChem
Acid pKa
4.1923857
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.4769356
LogD (pH = 7.4)
0.7642062
Log P
3.8028355
Molar Refractivity
92.3398
Polarizability
36.103573
Polar Surface Area
52.57
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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