Molecule

ID:24665

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀BrNO₂
Molecular Mass
328.1601
Exact Mass
326.98949057
Charge
0
InChI
InChI=1S/C16H10BrNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9H,(H,19,20)
InChIKey
KBIDGMKRLPPRNG-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)c1nc2ccccc2c(c1)C(=O)O
Isomeric Smiles
c1(cc(nc2c1cccc2)c1cc(Br)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5627506
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6576164
LogD (pH = 7.4)
1.2341522
Log P
4.5903115
Molar Refractivity
79.6225
Polarizability
32.87101
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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