Molecule

ID:135815

General Information
Structure
MolImage
Molecular Formula
C₃₀H₁₈O₂S
Molecular Mass
442.52772
Exact Mass
442.10275082
Charge
0
InChI
InChI=1S/C30H18O2S/c31-29-22-12-5-4-10-19(22)24-16-25(32-17-18-8-2-1-3-9-18)30-28-21(14-15-23(29)27(24)28)20-11-6-7-13-26(20)33-30/h1-16H,17H2
InChIKey
ZIHGSJTXTGZPTG-UHFFFAOYSA-N
Canonic Smiles
O=c1c2ccccc2c2c3c1ccc1c3c(c(c2)OCc2ccccc2)sc2c1cccc2
Isomeric Smiles
c1ccc(cc1)COc1cc2c3ccccc3c(=O)c3c2c2c1sc1ccccc1c2cc3
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.525586
LogD (pH = 7.4)
7.525586
Log P
7.525586
Molar Refractivity
135.0
Polarizability
55.80749
Polar Surface Area
26.3
Rotatable Bonds
3
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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