Molecule

ID:57778

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₈N₂O₄S
Molecular Mass
394.44362
Exact Mass
394.09872807
Charge
0
InChI
InChI=1S/C21H18N2O4S/c1-27-16-12-10-15(11-13-16)14-23(18-7-3-4-8-19(18)24)21-17-6-2-5-9-20(17)28(25,26)22-21/h2-13,24H,14H2,1H3
InChIKey
VQGDKZBMJDVYIZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CN(C1=NS(=O)(=O)c2c1cccc2)c1ccccc1O
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)N(c1c(O)cccc1)Cc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
9.61894
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.6847126
LogD (pH = 7.4)
3.6821845
Log P
3.6847854
Molar Refractivity
107.998
Polarizability
41.57364
Polar Surface Area
79.2
Rotatable Bonds
4
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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