Molecule

ID:114078

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrN₂O₂
Molecular Mass
281.10536
Exact Mass
279.98473954
Charge
0
InChI
InChI=1S/C11H9BrN2O2/c1-14-10(11(15)16)6-9(13-14)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,15,16)
InChIKey
KHQBPENCMPTSCW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1nn(c(c1)C(=O)O)C
Isomeric Smiles
c1(n(nc(c1)c1ccc(cc1)Br)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.277247
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.57087517
LogD (pH = 7.4)
-0.6514106
Log P
2.7805183
Molar Refractivity
74.4821
Polarizability
24.968414
Polar Surface Area
55.12
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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