Molecule

ID:133657

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃NO₃S
Molecular Mass
333.44512
Exact Mass
333.1398646
Charge
0
InChI
InChI=1S/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15/h5-8,15H,2-4,9-12H2,1H3,(H,19,20,21)
InChIKey
YZFWTZACSRHJQD-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(=O)C(S1)Cc1ccc(cc1)OCC1(C)CCCCC1
Isomeric Smiles
CC1(CCCCC1)COc1ccc(cc1)CC1C(=O)NC(=O)S1
Calculated Properties
JChem
LogD (pH = 7.4)
3.94
LogD (pH = 5.5)
4.28
Log P
4.28
Rotatable Bonds
5
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
7.31
Polar Surface Area
55.40
Polarizability
36.38
Molar Refractivity
91.26
LOG S
-5.56
Data Source
Names and Identifiers
Registration numbers
Properties
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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