Molecule

ID:129581

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇N₃O₃S
Molecular Mass
401.52238
Exact Mass
401.17731274
Charge
0
InChI
InChI=1S/C21H27N3O3S/c22-28(25,26)19-7-5-18(6-8-19)24-14-12-23(13-15-24)11-9-21-20-4-2-1-3-17(20)10-16-27-21/h1-8,21H,9-16H2,(H2,22,25,26)/t21-/m0/s1
InChIKey
WNUQCGWXPNGORO-NRFANRHFSA-N
Canonic Smiles
NS(=O)(=O)c1ccc(cc1)N1CCN(CC1)CC[C@@H]1OCCc2c1cccc2
Isomeric Smiles
O=S(=O)(N)c1ccc(cc1)N1CCN(CC1)CC[C@@H]1OCCc2ccccc12
Calculated Properties
JChem
Acid pKa
10.941245
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.30580232
LogD (pH = 7.4)
1.467651
Log P
2.371553
Molar Refractivity
112.1959
Polarizability
43.584248
Polar Surface Area
75.87
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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