Molecule

ID:114928

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrN₂O₂
Molecular Mass
281.10536
Exact Mass
279.98473954
Charge
0
InChI
InChI=1S/C11H9BrN2O2/c1-16-11(15)10-8(12)9(13-14-10)7-5-3-2-4-6-7/h2-6H,1H3,(H,13,14)
InChIKey
WDFHIQDPKMOKRN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]nc(c1Br)c1ccccc1
Isomeric Smiles
c1(c(c(n[nH]1)c1ccccc1)Br)C(=O)OC
Calculated Properties
JChem
Acid pKa
7.6762347
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9999197
LogD (pH = 7.4)
2.8238063
Log P
3.002736
Molar Refractivity
64.0352
Polarizability
25.29631
Polar Surface Area
54.98
Rotatable Bonds
3
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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