Molecule

ID:6171

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₆N₂O₄S
Molecular Mass
392.42774
Exact Mass
392.083078
Charge
0
InChI
InChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2
InChIKey
PLBINCOCFGQAJM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cn2c(s1)cc(=O)n(c2=O)Cc1ccccc1)OCc1ccccc1
Isomeric Smiles
n12c(=O)n(Cc3ccccc3)c(=O)cc2sc(c1)C(=O)OCc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.9597723
LogD (pH = 7.4)
3.9597723
Log P
3.9597723
Molar Refractivity
116.675
Polarizability
40.83792
Polar Surface Area
66.92
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.17
LOG S
-4.35
Solubility (Water)
1.76e-02 g/l
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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