Molecule
ID:69252
General Information
Molecular Formula
C₈H₈BrNO₂
Molecular Mass
230.05862
Exact Mass
228.9738405
Charge
0
InChI
InChI=1S/C8H8BrNO2/c1-5-3-7(9)4-8(6(5)2)10(11)12/h3-4H,1-2H3
InChIKey
HPXSPJGSFHLODM-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(C)c(c(c1)[N+](=O)[O-])C
Isomeric Smiles
c1(c(c(cc(c1)Br)[N+](=O)[O-])C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.7088253
LogD (pH = 7.4)
3.7088253
Log P
3.7088253
Molar Refractivity
50.0837
Polarizability
18.644304
Polar Surface Area
43.14
Rotatable Bonds
1
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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