Molecule

ID:70505

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₉N₃O₄S
Molecular Mass
431.54836
Exact Mass
431.18787742
Charge
0
InChI
InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-9-7-15-28-20)23-10-2-5-14-29-22-19(8-6-11-24-22)16-25-12-3-1-4-13-25/h2,5-9,11,15H,1,3-4,10,12-14,16-18H2,(H,23,26)/b5-2-
InChIKey
ZPCZPXJIAUUKEH-DJWKRKHSSA-N
Canonic Smiles
O=C(CS(=O)Cc1ccco1)NC/C=C\COc1ncccc1CN1CCCCC1
Isomeric Smiles
C(=O)(CS(=O)Cc1occc1)NC/C=C\COc1c(cccn1)CN1CCCCC1
Calculated Properties
JChem
Acid pKa
8.868026
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.2340355
LogD (pH = 7.4)
0.51207715
Log P
0.85967183
Molar Refractivity
120.2437
Polarizability
45.897026
Polar Surface Area
84.67
Rotatable Bonds
11
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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