Molecule
ID:18903
General Information
Molecular Formula
C₆H₄BrNO₂
Molecular Mass
202.00546
Exact Mass
200.94254037
Charge
0
InChI
InChI=1S/C6H4BrNO2/c7-4-2-1-3-8-5(4)6(9)10/h1-3H,(H,9,10)
InChIKey
KBDIRPOTVAODSA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncccc1Br
Isomeric Smiles
c1(c(cccn1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
0.49162576
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.55914617
LogD (pH = 7.4)
-1.8409936
Log P
0.7378234
Molar Refractivity
38.4081
Polarizability
14.832798
Polar Surface Area
50.19
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
No Data Available
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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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