Molecule

ID:34178

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₃N₃O₂S
Molecular Mass
333.44842
Exact Mass
333.15109799
Charge
0
InChI
InChI=1S/C17H23N3O2S/c21-15-10-13(17-2-1-9-23-17)11-16(22)14(15)12-19-5-8-20-6-3-18-4-7-20/h1-2,9,12-13,18-19H,3-8,10-11H2/b14-12-
InChIKey
FTCBNFDTFOYQNE-OWBHPGMISA-N
Canonic Smiles
O=C1CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1cccs1
Isomeric Smiles
C1(=O)CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1sccc1
Calculated Properties
JChem
Acid pKa
17.516172
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.765361
LogD (pH = 7.4)
-0.32257986
Log P
1.2936262
Molar Refractivity
92.1133
Polarizability
35.562344
Polar Surface Area
61.44
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
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Molecule Details
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References
Bioactivity
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