Molecule

ID:68359

General Information
Structure
Molecular Formula
C₉H₇BrN₂O₂
Molecular Mass
255.06808
Exact Mass
253.96908947
Charge
0
InChI
InChI=1S/C9H7BrN2O2/c1-14-9(13)6-2-3-8-11-7(10)5-12(8)4-6/h2-5H,1H3
InChIKey
QIPNKRNFZTZQBD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2n(c1)cc(n2)Br
Isomeric Smiles
c12ccc(cn1cc(n2)Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7223814
LogD (pH = 7.4)
1.7371098
Log P
1.737301
Molar Refractivity
56.4267
Polarizability
20.719366
Polar Surface Area
43.6
Rotatable Bonds
2
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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