Molecule
ID:38895
General Information
Molecular Formula
C₂₃H₂₇NO₄S
Molecular Mass
413.52978
Exact Mass
413.16607935
Charge
0
InChI
InChI=1S/C23H27NO4S/c1-2-3-13-29-14-12-21(22(25)26)24-23(27)28-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-21H,2-3,12-15H2,1H3,(H,24,27)(H,25,26)
InChIKey
DWKYMIMIHMHMMY-UHFFFAOYSA-N
Canonic Smiles
CCCCSCCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(C(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)CSCCCC
Calculated Properties
JChem
Acid pKa
3.9562464
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.365335
LogD (pH = 7.4)
1.7332407
Log P
4.9168663
Molar Refractivity
115.5886
Polarizability
46.267056
Polar Surface Area
75.63
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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