Molecule

ID:6285

General Information
Structure
Molecular Formula
C₁₆H₁₈ClNO₄S
Molecular Mass
355.83642
Exact Mass
355.06450674
Charge
0
InChI
InChI=1S/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
InChIKey
FMQGUMRNTBJHEA-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1cc(ccc1Cl)NC(=O)C1=C(C)OCCS1)C
Isomeric Smiles
Clc1c(cc(cc1)NC(=O)C1=C(OCCS1)C)C(=O)OC(C)C
Calculated Properties
JChem
Acid pKa
12.89266
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8935635
LogD (pH = 7.4)
2.8935623
Log P
2.8935635
Molar Refractivity
95.0938
Polarizability
35.42886
Polar Surface Area
64.63
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.5
LOG S
-4.22
Solubility (Water)
2.13e-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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