Molecule

ID:91402

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₃O₂S
Molecular Mass
307.41114
Exact Mass
307.13544793
Charge
0
InChI
InChI=1S/C15H21N3O2S/c1-11-5-7-14(8-6-11)21(19,20)18-13(3)15(9-10-16-4)12(2)17-18/h5-8,16H,9-10H2,1-4H3
InChIKey
NCNVFCNNDDKWER-UHFFFAOYSA-N
Canonic Smiles
CNCCc1c(C)nn(c1C)S(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
n1c(c(c(n1S(=O)(=O)c1ccc(cc1)C)C)CCNC)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2791197
LogD (pH = 7.4)
-0.2076184
Log P
1.8981668
Molar Refractivity
85.5511
Polarizability
33.118206
Polar Surface Area
63.99
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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