Molecule

ID:68202

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO₂
Molecular Mass
254.08002
Exact Mass
252.9738405
Charge
0
InChI
InChI=1S/C10H8BrNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)
InChIKey
WTFGHMZUJMRWBK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c[nH]c2c1cc(Br)cc2
Isomeric Smiles
[nH]1cc(c2cc(ccc12)Br)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.5024498
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.48918933
LogD (pH = 7.4)
-0.8961437
Log P
2.4785087
Molar Refractivity
56.0749
Polarizability
22.492088
Polar Surface Area
53.09
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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