Molecule

ID:63143

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂O₂
Molecular Mass
255.06808
Exact Mass
253.96908947
Charge
0
InChI
InChI=1S/C9H7BrN2O2/c1-14-9(13)5-2-6-7(10)4-12-8(6)11-3-5/h2-4H,1H3,(H,11,12)
InChIKey
ANVCBIHBYSCXGR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c(Br)c[nH]c2nc1
Isomeric Smiles
c1c(cnc2c1c(c[nH]2)Br)C(=O)OC
Calculated Properties
JChem
Acid pKa
12.9211645
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9939581
LogD (pH = 7.4)
1.9940249
Log P
1.994027
Molar Refractivity
54.5883
Polarizability
21.291676
Polar Surface Area
54.98
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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