Molecule

ID:57771

General Information
Structure
Molecular Formula
C₂₄H₁₈N₂O₃S
Molecular Mass
414.47632
Exact Mass
414.10381345
Charge
0
InChI
InChI=1S/C24H18N2O3S/c27-22-14-5-2-9-18(22)16-26(21-13-7-10-17-8-1-3-11-19(17)21)24-20-12-4-6-15-23(20)30(28,29)25-24/h1-15,27H,16H2
InChIKey
PYDUUBMJRQJMDE-UHFFFAOYSA-N
Canonic Smiles
Oc1ccccc1CN(C1=NS(=O)(=O)c2c1cccc2)c1cccc2c1cccc2
Isomeric Smiles
S1(=O)(=O)N=C(N(c2c3c(ccc2)cccc3)Cc2c(O)cccc2)c2c1cccc2
Calculated Properties
JChem
Acid pKa
9.223777
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.8317695
LogD (pH = 7.4)
4.825504
Log P
4.8319335
Molar Refractivity
117.985
Polarizability
46.568325
Polar Surface Area
69.97
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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