Molecule

ID:44533

General Information
Structure
Molecular Formula
C₁₄H₁₃BrN₂O₂S
Molecular Mass
353.23422
Exact Mass
351.98811067
Charge
0
InChI
InChI=1S/C14H12N2O2S.BrH/c1-2-18-13(17)12-9-16-8-11(15-14(16)19-12)10-6-4-3-5-7-10;/h3-9H,2H2,1H3;1H
InChIKey
QXSONYQHYXZVFD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc2n(c1)cc(n2)c1ccccc1.Br
Isomeric Smiles
c12n(cc(s2)C(=O)OCC)cc(n1)c1ccccc1.Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.5697448
LogD (pH = 7.4)
3.5708854
Log P
3.5709
Molar Refractivity
84.8346
Polarizability
29.206276
Polar Surface Area
43.6
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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