Molecule

ID:44694

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrN₂O₃S
Molecular Mass
329.16976
Exact Mass
327.95172516
Charge
0
InChI
InChI=1S/C11H9BrN2O3S/c1-2-16-10(15)9-8(3-4-18-9)17-11-13-5-7(12)6-14-11/h3-6H,2H2,1H3
InChIKey
FCKVNDCHTCXKET-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sccc1Oc1ncc(cn1)Br
Isomeric Smiles
c1(c(Oc2ncc(cn2)Br)ccs1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2707274
LogD (pH = 7.4)
3.2707276
Log P
3.2707276
Molar Refractivity
70.1957
Polarizability
26.869606
Polar Surface Area
61.31
Rotatable Bonds
5
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
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Molecule Details
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References
Bioactivity
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