Molecule

ID:116769

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₄S
Molecular Mass
362.44328
Exact Mass
362.13002819
Charge
0
InChI
InChI=1S/C18H22N2O4S/c1-23-17-10-5-13(12-18(17)24-2)16-4-3-11-20(16)25(21,22)15-8-6-14(19)7-9-15/h5-10,12,16H,3-4,11,19H2,1-2H3
InChIKey
XBTZUAAKEUEYGD-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)C1CCCN1S(=O)(=O)c1ccc(cc1)N
Isomeric Smiles
S(=O)(=O)(N1C(c2cc(c(cc2)OC)OC)CCC1)c1ccc(N)cc1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.0721226
LogD (pH = 7.4)
2.0723944
Log P
2.072398
Molar Refractivity
97.4599
Polarizability
38.019085
Polar Surface Area
81.86
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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