Molecule
ID:45183
General Information
Molecular Formula
C₇H₆BrNO₃
Molecular Mass
232.03144
Exact Mass
230.95310506
Charge
0
InChI
InChI=1S/C7H6BrNO3/c8-4-1-2-5(6(10)3-4)7(11)9-12/h1-3,10,12H,(H,9,11)
InChIKey
PODSXAMKHIADTI-UHFFFAOYSA-N
Canonic Smiles
ONC(=O)c1ccc(cc1O)Br
Isomeric Smiles
c1(c(cc(cc1)Br)O)C(=O)NO
Calculated Properties
JChem
Acid pKa
7.3603716
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.92999
LogD (pH = 7.4)
1.617511
Log P
1.9358916
Molar Refractivity
46.5047
Polarizability
17.478548
Polar Surface Area
69.56
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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