Molecule

ID:43157

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO₂
Molecular Mass
254.08002
Exact Mass
252.9738405
Charge
0
InChI
InChI=1S/C10H8BrNO2/c1-12-7-5-3-2-4-6(7)8(11)9(12)10(13)14/h2-5H,1H3,(H,13,14)
InChIKey
IJYYDLASNYBAOR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(Br)c2c(n1C)cccc2
Isomeric Smiles
c1(n(c2c(c1Br)cccc2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2866988
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.44655025
LogD (pH = 7.4)
-0.7868635
Log P
2.6420205
Molar Refractivity
56.7977
Polarizability
22.415367
Polar Surface Area
42.23
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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