Molecule

ID:53614

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₂O₃S
Molecular Mass
322.42248
Exact Mass
322.13511357
Charge
0
InChI
InChI=1S/C15H18N2.CH4O3S/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13;1-5(2,3)4/h5-6,9,13,16H,2-4,7-8H2,1H3;1H3,(H,2,3,4)
InChIKey
PVUYTBQAVAYLDE-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)O.Cc1ccc2c(c1)c1CCCC3c1n2CCN3
Isomeric Smiles
n12c3c(c4c1ccc(c4)C)CCCC3NCC2.S(=O)(=O)(O)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.20114201
LogD (pH = 7.4)
1.8169626
Log P
3.1047232
Molar Refractivity
70.4207
Polarizability
28.33594
Polar Surface Area
16.96
Rotatable Bonds
0
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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