Molecule

ID:133951

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₅NO₄S
Molecular Mass
445.6147
Exact Mass
445.22867961
Charge
0
InChI
InChI=1S/C25H35NO4S/c1-19(2)8-5-9-20(3)10-6-11-21(4)15-17-31-18-23(25(28)29)26-24(27)14-13-22-12-7-16-30-22/h7-8,10,12-16,23H,5-6,9,11,17-18H2,1-4H3,(H,26,27)(H,28,29)/b14-13+,20-10+,21-15+/t23-/m0/s1
InChIKey
YEWYGZOGAGEKLT-UXIWRMOGSA-N
Canonic Smiles
C/C(=C\CSC[C@@H](C(=O)O)NC(=O)/C=C/c1ccco1)/CC/C=C(/CCC=C(C)C)\C
Isomeric Smiles
CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)O)NC(=O)/C=C/c1ccco1)/C)/C)C
Calculated Properties
JChem
Acid pKa
4.2708945
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.4203253
LogD (pH = 7.4)
2.6882012
Log P
5.6722717
Molar Refractivity
131.8981
Polarizability
49.75689
Polar Surface Area
79.54
Rotatable Bonds
14
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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