Molecule

ID:35995

General Information
Structure
Molecular Formula
C₁₀H₈BrNO₂
Molecular Mass
254.08002
Exact Mass
252.9738405
Charge
0
InChI
InChI=1S/C10H8BrNO2/c1-12-8-5-7(11)3-2-6(8)4-9(12)10(13)14/h2-5H,1H3,(H,13,14)
InChIKey
AOYPDQJNZQBEDW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)n(C)c(c2)C(=O)O
Isomeric Smiles
c1c(cc2n(c(cc2c1)C(=O)O)C)Br
Calculated Properties
JChem
Acid pKa
3.3869226
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5419465
LogD (pH = 7.4)
-0.76416355
Log P
2.6420205
Molar Refractivity
56.7977
Polarizability
22.405102
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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