Molecule

ID:2198

General Information
Structure
Molecular Formula
C₁₄H₁₇NO₂S
Molecular Mass
263.35528
Exact Mass
263.09799979
Charge
0
InChI
InChI=1S/C14H17NO2S/c1-15(2)8-5-9-17-12-10-14(16)18-13-7-4-3-6-11(12)13/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKey
DIOZFKOOIBATNZ-UHFFFAOYSA-N
Canonic Smiles
CN(CCCOc1cc(=O)sc2c1cccc2)C
Isomeric Smiles
O(c1cc(=O)sc2ccccc12)CCCN(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.4918147
LogD (pH = 7.4)
-0.16604301
Log P
1.8791323
Molar Refractivity
77.5199
Polarizability
29.512186
Polar Surface Area
29.54
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.71
LOG S
-2.95
Solubility (Water)
2.95e-01 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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