Molecule
ID:67139
General Information
Molecular Formula
C₇H₇BrN₂O₂
Molecular Mass
231.04668
Exact Mass
229.96908947
Charge
0
InChI
InChI=1S/C7H7BrN2O2/c1-2-12-7(11)5-3-10-6(8)4-9-5/h3-4H,2H2,1H3
InChIKey
YMWDNHSAHXMMHH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(cn1)Br
Isomeric Smiles
c1(cnc(cn1)Br)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0583109
LogD (pH = 7.4)
1.0583109
Log P
1.0583109
Molar Refractivity
46.6111
Polarizability
17.902096
Polar Surface Area
52.08
Rotatable Bonds
3
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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