Molecule

ID:57773

General Information
Structure
Molecular Formula
C₂₂H₂₀N₂O₄S
Molecular Mass
408.4702
Exact Mass
408.11437813
Charge
0
InChI
InChI=1S/C22H20N2O4S/c1-15-7-10-17(11-8-15)24(14-16-9-12-19(25)20(13-16)28-2)22-18-5-3-4-6-21(18)29(26,27)23-22/h3-13,25H,14H2,1-2H3
InChIKey
PZLRRBHVJNMXMI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1O)CN(C1=NS(=O)(=O)c2c1cccc2)c1ccc(cc1)C
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)N(c1ccc(cc1)C)Cc1cc(c(cc1)O)OC
Calculated Properties
JChem
Acid pKa
9.928121
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
4.198135
LogD (pH = 7.4)
4.1969295
Log P
4.198207
Molar Refractivity
113.0392
Polarizability
43.336388
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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