Molecule

ID:5903

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₇NO₃S
Molecular Mass
385.51968
Exact Mass
385.17116473
Charge
0
InChI
InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17+
InChIKey
RZXQBIKGWSLVEK-WOVMCDHWSA-N
Canonic Smiles
CC(N(c1cc(sc1C(=O)O)c1ccccc1)C(=O)[C@@H]1CC[C@@H](CC1)C)C
Isomeric Smiles
[C@H]1(CC[C@H](C(=O)N(c2c(C(=O)O)sc(c2)c2ccccc2)C(C)C)CC1)C
Calculated Properties
JChem
Acid pKa
3.5599835
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5293822
LogD (pH = 7.4)
2.1067328
Log P
5.463322
Molar Refractivity
108.0215
Polarizability
43.0034
Polar Surface Area
57.61
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.68
LOG S
-5.5
Solubility (Water)
1.21e-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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