Molecule

ID:25337

General Information
Structure
Molecular Formula
C₁₆H₁₀BrNO₂
Molecular Mass
328.1601
Exact Mass
326.98949057
Charge
0
InChI
InChI=1S/C16H10BrNO2/c17-11-6-7-14-12(8-11)13(16(19)20)9-15(18-14)10-4-2-1-3-5-10/h1-9H,(H,19,20)
InChIKey
PPBAFFAAGXPVNW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(cc(n2)c1ccccc1)C(=O)O
Isomeric Smiles
c1(c2c(nc(c1)c1ccccc1)ccc(c2)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5572972
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.65248
LogD (pH = 7.4)
1.2324051
Log P
4.5903115
Molar Refractivity
79.6225
Polarizability
32.870907
Polar Surface Area
50.19
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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