Molecule

ID:70282

General Information
Structure
Molecular Formula
C₁₀H₈BrNO₂
Molecular Mass
254.08002
Exact Mass
252.9738405
Charge
0
InChI
InChI=1S/C10H8BrNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14)
InChIKey
AQIDQZFQDRENOY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c[nH]c2c1c(Br)ccc2
Isomeric Smiles
C(=O)(Cc1c[nH]c2c1c(ccc2)Br)O
Calculated Properties
JChem
Acid pKa
3.5019038
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.48866436
LogD (pH = 7.4)
-0.8963073
Log P
2.4785087
Molar Refractivity
56.0749
Polarizability
22.495823
Polar Surface Area
53.09
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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