Molecule

ID:128680

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₉NO₄S
Molecular Mass
449.64646
Exact Mass
449.25997973
Charge
0
InChI
InChI=1S/C25H39NO4S/c1-7-31(28,29)26-13-9-8-12-24(3,4)18-15-21(27)23-19-14-17(2)10-11-20(19)25(5,6)30-22(23)16-18/h10,15-16,19-20,26-27H,7-9,11-14H2,1-6H3
InChIKey
UMJJTCXPFDHKGJ-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)NCCCCC(c1cc(O)c2c(c1)OC(C1C2CC(=CC1)C)(C)C)(C)C
Isomeric Smiles
C12CC=C(C)CC1c1c(OC2(C)C)cc(C(C)(C)CCCCNS(=O)(=O)CC)cc1O
Calculated Properties
JChem
Acid pKa
9.980837
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.810531
LogD (pH = 7.4)
4.8094144
Log P
4.8105454
Molar Refractivity
127.2606
Polarizability
50.050945
Polar Surface Area
75.63
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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