Molecule
ID:51831
General Information
Molecular Formula
C₈H₈BrNO₃
Molecular Mass
246.05802
Exact Mass
244.96875512
Charge
0
InChI
InChI=1S/C8H8BrNO3/c1-13-8(12)4-2-5(9)6(10)3-7(4)11/h2-3,11H,10H2,1H3
InChIKey
DSIRIUPZPQOYRY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)c(cc1O)N
Isomeric Smiles
c1(c(cc(c(c1)Br)N)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.483731
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.262905
LogD (pH = 7.4)
2.2594445
Log P
2.262984
Molar Refractivity
52.3874
Polarizability
19.506893
Polar Surface Area
72.55
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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