Molecule

ID:38845

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₃NO₃S
Molecular Mass
367.54592
Exact Mass
367.21811492
Charge
0
InChI
InChI=1S/C20H33NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,19H,6-7,9,11,13-14H2,1-5H3,(H,21,22)(H,23,24)/b16-10+,17-12+/t19-/m0/s1
InChIKey
XTURYZYJYQRJDO-BNAHBJSTSA-N
Canonic Smiles
C/C(=C\CSC[C@@H](C(=O)O)NC(=O)C)/CC/C=C(/CCC=C(C)C)\C
Isomeric Smiles
[C@@H](NC(=O)C)(C(=O)O)CSC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
Calculated Properties
JChem
Acid pKa
4.1077337
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.8462276
LogD (pH = 7.4)
1.1585307
Log P
4.252593
Molar Refractivity
109.090996
Polarizability
41.622257
Polar Surface Area
66.4
Rotatable Bonds
12
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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