Molecule

ID:6284

General Information
Structure
Molecular Formula
C₁₄H₁₈ClNO₃S
Molecular Mass
315.81562
Exact Mass
315.06959212
Charge
0
InChI
InChI=1S/C14H18ClNO3S/c1-8(2)18-13(17)11-7-10(5-6-12(11)15)16-14(20)19-9(3)4/h5-9H,1-4H3,(H,16,20)
InChIKey
AXTNFJKQZPETJA-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=S)Nc1ccc(c(c1)C(=O)OC(C)C)Cl)C
Isomeric Smiles
C(=S)(Nc1cc(c(Cl)cc1)C(=O)OC(C)C)OC(C)C
Calculated Properties
JChem
Acid pKa
10.652677
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.8744016
LogD (pH = 7.4)
4.874174
Log P
4.8744044
Molar Refractivity
85.7004
Polarizability
32.964478
Polar Surface Area
47.56
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.11
LOG S
-5.07
Solubility (Water)
2.68e-03 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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