Molecule

ID:71190

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₀N₂O₂S
Molecular Mass
412.5035
Exact Mass
412.12454889
Charge
0
InChI
InChI=1S/C25H20N2O2S/c28-21-15-23(27-11-13-29-14-12-27)26-24-17(6-3-9-20(21)24)19-8-4-7-18-16-5-1-2-10-22(16)30-25(18)19/h1-10,15H,11-14H2,(H,26,28)
InChIKey
XKKWDDMFTXIFKG-UHFFFAOYSA-N
Canonic Smiles
O=c1cc([nH]c2c1cccc2c1cccc2c1sc1c2cccc1)N1CCOCC1
Isomeric Smiles
[nH]1c(cc(=O)c2cccc(c12)c1c2c(c3c(s2)cccc3)ccc1)N1CCOCC1
Calculated Properties
JChem
Acid pKa
11.794814
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.604951
LogD (pH = 7.4)
5.6638856
Log P
5.6646914
Molar Refractivity
131.8091
Polarizability
49.27405
Polar Surface Area
41.57
Rotatable Bonds
2
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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