Molecule

ID:53868

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BrNO₃
Molecular Mass
248.0739
Exact Mass
246.98440519
Charge
0
InChI
InChI=1S/C8H10BrNO3/c1-3-5(8(12)13)7(11)10-4(2)6(3)9/h8,12-13H,1-2H3,(H,10,11)
InChIKey
ZZBHZQVNLLQBHW-UHFFFAOYSA-N
Canonic Smiles
OC(c1c(O)nc(c(c1C)Br)C)O
Isomeric Smiles
c1(c(nc(c(c1C)C(O)O)O)C)Br
Calculated Properties
JChem
Acid pKa
11.074798
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.3284345
LogD (pH = 7.4)
1.3283445
Log P
1.328436
Molar Refractivity
51.2968
Polarizability
19.679928
Polar Surface Area
73.58
Rotatable Bonds
1
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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