Molecule

ID:35002

General Information
Structure
Molecular Formula
C₁₆H₂₂N₂O₅S
Molecular Mass
354.42128
Exact Mass
354.12494281
Charge
0
InChI
InChI=1S/C16H22N2O5S/c1-11(19)18-14-6-8-15(9-7-14)24(22,23)17-10-12-2-4-13(5-3-12)16(20)21/h6-9,12-13,17H,2-5,10H2,1H3,(H,18,19)(H,20,21)
InChIKey
NCCWJIKLDMTYLD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC1CCC(CC1)C(=O)O
Isomeric Smiles
S(=O)(=O)(NCC1CCC(C(=O)O)CC1)c1ccc(NC(=O)C)cc1
Calculated Properties
Provided by Enamine
CLogP
1.40
H Donor
3
Polar Surface Area
112.57
Rotatable Bonds
5
JChem
Log P
1.38
LogD (pH = 7.4)
-1.39
LogD (pH = 5.5)
0.38
Rotatable Bonds
5
H Donor
3
H Acceptors
5
Polar Surface Area
112.57
Molar Refractivity
89
Polarizability
36.95
Acid pKa
4.55
Lipinski's Rule of Five
true
LOG S
-2.80
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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