Molecule

ID:90596

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)6-4-2-3-5-7(6)11-12-8(5)10/h2-4H,1H3,(H,11,12)
InChIKey
TZGIJSHGAUIOST-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc2c1[nH]nc2Br
Isomeric Smiles
[nH]1c2c(cccc2c(n1)Br)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.158211
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.273966
LogD (pH = 7.4)
2.2667315
Log P
2.2740593
Molar Refractivity
56.5634
Polarizability
21.953245
Polar Surface Area
54.98
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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