Molecule

ID:34304

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BrNO₄
Molecular Mass
312.1161
Exact Mass
310.97931981
Charge
0
InChI
InChI=1S/C12H10BrNO4/c13-9(12(17)18)5-6-14-10(15)7-3-1-2-4-8(7)11(14)16/h1-4,9H,5-6H2,(H,17,18)
InChIKey
PALKPTNUIUCQQI-UHFFFAOYSA-N
Canonic Smiles
BrC(C(=O)O)CCN1C(=O)c2c(C1=O)cccc2
Isomeric Smiles
c1cc2c(cc1)C(=O)N(C2=O)CCC(Br)C(=O)O
Calculated Properties
JChem
Acid pKa
2.725137
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1882184
LogD (pH = 7.4)
-1.9824811
Log P
1.5169835
Molar Refractivity
67.2336
Polarizability
25.011202
Polar Surface Area
74.68
Rotatable Bonds
4
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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