Molecule

ID:84779

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉ClN₂O₅S
Molecular Mass
410.87186
Exact Mass
410.0703204
Charge
0
InChI
InChI=1S/C18H19ClN2O5S/c1-26-18-5-3-2-4-15(18)13-8-10-20(11-9-13)27(24,25)14-6-7-16(19)17(12-14)21(22)23/h2-7,12-13H,8-11H2,1H3
InChIKey
BHNMYXUODAKJOF-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1C1CCN(CC1)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
S(=O)(=O)(N1CCC(c2ccccc2OC)CC1)c1ccc(c(c1)[N+](=O)[O-])Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.6841755
LogD (pH = 7.4)
3.6841755
Log P
3.6841755
Molar Refractivity
103.3876
Polarizability
40.05127
Polar Surface Area
92.43
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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