Molecule

ID:60101

General Information
Structure
Molecular Formula
C₂₀H₂₈N₄O₄S
Molecular Mass
420.52572
Exact Mass
420.1831264
Charge
0
InChI
InChI=1S/C20H28N4O4S/c1-22-15-17(14-21-22)16-23(20(25)18-7-6-8-19(13-18)28-2)11-12-29(26,27)24-9-4-3-5-10-24/h6-8,13-15H,3-5,9-12,16H2,1-2H3
InChIKey
FJWBTUXTVRIMEK-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)C(=O)N(Cc1cnn(c1)C)CCS(=O)(=O)N1CCCCC1
Isomeric Smiles
S(=O)(=O)(N1CCCCC1)CCN(C(=O)c1cc(OC)ccc1)Cc1cn(nc1)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.0089526
LogD (pH = 7.4)
1.0090321
Log P
1.0090332
Molar Refractivity
123.0661
Polarizability
43.20233
Polar Surface Area
84.74
Rotatable Bonds
7
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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