Molecule

ID:54378

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrN₂O₂S
Molecular Mass
275.12238
Exact Mass
273.94116047
Charge
0
InChI
InChI=1S/C8H7BrN2O2S/c1-2-13-7(12)5-3-11-4-6(9)14-8(11)10-5/h3-4H,2H2,1H3
InChIKey
AMWIMQLEHJSRIR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cn2c(n1)sc(c2)Br
Isomeric Smiles
c12nc(cn1cc(s2)Br)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8495482
LogD (pH = 7.4)
1.8495994
Log P
1.8496
Molar Refractivity
66.697
Polarizability
21.390785
Polar Surface Area
43.6
Rotatable Bonds
3
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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