Molecule
ID:122030
General Information
Molecular Formula
C₁₃H₁₉NO₄S
Molecular Mass
285.35926
Exact Mass
285.10347909
Charge
0
InChI
InChI=1S/C13H19NO4S/c1-17-12-4-3-10(7-13(12)18-2)8-14-11-5-6-19(15,16)9-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3
InChIKey
CWOMZYRDKOKIHC-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CNC2CCS(=O)(=O)C2)ccc1OC
Isomeric Smiles
S1(=O)(=O)CC(NCc2cc(c(cc2)OC)OC)CC1
Calculated Properties
Provided by Enamine
CLogP
-0.03
H Donor
1
Polar Surface Area
64.63
Rotatable Bonds
5
JChem
Log P
-0.00
LogD (pH = 7.4)
-0.45
LogD (pH = 5.5)
-2.13
Rotatable Bonds
5
H Donor
1
H Acceptors
5
Polar Surface Area
64.63
Molar Refractivity
72
Polarizability
29.52
Lipinski's Rule of Five
true
LOG S
-1.59
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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