Molecule

ID:83804

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₄O₄S
Molecular Mass
420.52066
Exact Mass
420.13953025
Charge
0
InChI
InChI=1S/C25H24O4S/c1-18(2)21-13-10-20(11-14-21)12-17-24(26)23-6-4-5-7-25(23)29-30(27,28)22-15-8-19(3)9-16-22/h4-18H,1-3H3
InChIKey
NLCLMZIJCNNRQD-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)Oc1ccccc1C(=O)/C=C/c1ccc(cc1)C(C)C
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)Oc1ccccc1C(=O)/C=C/c1ccc(cc1)C(C)C
Calculated Properties
JChem
Acid pKa
16.196993
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.8655815
LogD (pH = 7.4)
6.8655815
Log P
6.8655815
Molar Refractivity
120.9914
Polarizability
46.935474
Polar Surface Area
60.44
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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