Molecule

ID:40839

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO₃
Molecular Mass
246.05802
Exact Mass
244.96875512
Charge
0
InChI
InChI=1S/C8H8BrNO3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,10H2,1H3,(H,11,12)
InChIKey
WHXLHIGUTBQVOF-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)c(cc1C(=O)O)Br
Isomeric Smiles
c1(c(cc(c(c1)Br)N)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.2680035
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.15438174
LogD (pH = 7.4)
-1.5759736
Log P
1.4129841
Molar Refractivity
52.1006
Polarizability
19.346737
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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