Molecule

ID:66048

General Information
Structure
MolImage
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)7(11)6(10)3-4/h2-3,11H,10H2,1H3
InChIKey
GNQMYGQWBUNZBZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(N)c(c(c1)Br)O
Isomeric Smiles
c1(c(cc(C(=O)OC)cc1Br)N)O
Calculated Properties
JChem
Acid pKa
7.9856086
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6112705
LogD (pH = 7.4)
1.5134614
Log P
1.6129842
Molar Refractivity
52.3874
Polarizability
19.508568
Polar Surface Area
72.55
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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