Molecule

ID:934

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₉N₃O₂S
Molecular Mass
411.56026
Exact Mass
411.19804818
Charge
0
InChI
InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3
InChIKey
WNTYBHLDCKXEOT-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(=O)C
Isomeric Smiles
N1(c2c(Sc3c1cccc3)ccc(c2)C(=O)C)CCCN1CCN(CC1)CCO
Calculated Properties
JChem
LogD (pH = 7.4)
2.12
LogD (pH = 5.5)
0.39
Log P
2.65
Rotatable Bonds
7
H Donor
1
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
7.78
Polar Surface Area
47.02
Polarizability
46.68
Molar Refractivity
121.70
LOG S
-3.57
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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