Molecule

ID:116612

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BrNO₄S
Molecular Mass
364.25532
Exact Mass
363.01399106
Charge
0
InChI
InChI=1S/C13H18BrNO4S/c1-18-12-6-9-4-5-15(20(3,16)17)11(8-14)10(9)7-13(12)19-2/h6-7,11H,4-5,8H2,1-3H3
InChIKey
OSKGABHEZPQNBN-UHFFFAOYSA-N
Canonic Smiles
BrCC1c2cc(OC)c(cc2CCN1S(=O)(=O)C)OC
Isomeric Smiles
S(=O)(=O)(N1C(c2c(cc(c(c2)OC)OC)CC1)CBr)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.2708739
LogD (pH = 7.4)
1.2708739
Log P
1.2708739
Molar Refractivity
80.7059
Polarizability
31.986113
Polar Surface Area
55.84
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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