Molecule

ID:112902

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂O₂S
Molecular Mass
287.13308
Exact Mass
285.94116047
Charge
0
InChI
InChI=1S/C9H7BrN2O2S/c1-13-6-2-4-7(5-3-6)14-9-12-11-8(10)15-9/h2-5H,1H3
InChIKey
WVYHIUZFXAIOME-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Oc1nnc(s1)Br
Isomeric Smiles
s1c(nnc1Br)Oc1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8392248
LogD (pH = 7.4)
2.839225
Log P
2.839225
Molar Refractivity
61.1913
Polarizability
23.212505
Polar Surface Area
44.24
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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