Molecule

ID:5137

General Information
Structure
MolImage
Molecular Formula
C₁₆H₉BrN₂O₂
Molecular Mass
341.15886
Exact Mass
339.98473954
Charge
0
InChI
InChI=1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)/b14-13-
InChIKey
IEQQJQHHJMQETK-YPKPFQOOSA-N
Canonic Smiles
Brc1ccc2c(c1)/C(=C\1/Nc3c(C1=O)cccc3)/C(=O)N2
Isomeric Smiles
c12C(=O)/C(=C\3/C(=O)Nc4c3cc(cc4)Br)/Nc1cccc2
Calculated Properties
JChem
Acid pKa
7.2512684
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.19637
LogD (pH = 7.4)
2.8513417
Log P
3.2036197
Molar Refractivity
86.6182
Polarizability
30.821035
Polar Surface Area
58.2
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.75
LOG S
-4.26
Solubility (Water)
1.89e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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