Molecule
ID:53717
General Information
Molecular Formula
C₇H₇BrN₂O₂
Molecular Mass
231.04668
Exact Mass
229.96908947
Charge
0
InChI
InChI=1S/C7H7BrN2O2/c1-12-7-5(8)2-4(3-10-7)6(9)11/h2-3H,1H3,(H2,9,11)
InChIKey
JXLMIURJCGSMIL-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(cc1Br)C(=O)N
Isomeric Smiles
c1(C(=O)N)cc(c(nc1)OC)Br
Calculated Properties
JChem
Acid pKa
13.303997
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8117517
LogD (pH = 7.4)
0.81175303
Log P
0.81175256
Molar Refractivity
47.379
Polarizability
17.837782
Polar Surface Area
65.21
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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