Molecule

ID:63154

General Information
Structure
Molecular Formula
C₉H₇BrN₂O₂
Molecular Mass
255.06808
Exact Mass
253.96908947
Charge
0
InChI
InChI=1S/C9H7BrN2O2/c1-14-9(13)8-6-4-5(10)2-3-7(6)11-12-8/h2-4H,1H3,(H,11,12)
InChIKey
WVNKCZKRGOOMNU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1n[nH]c2c1cc(Br)cc2
Isomeric Smiles
c1(ccc2c(c1)c(n[nH]2)C(=O)OC)Br
Calculated Properties
JChem
Acid pKa
9.389181
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2543328
LogD (pH = 7.4)
2.2500665
Log P
2.2543876
Molar Refractivity
55.3492
Polarizability
21.899826
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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