Molecule

ID:67950

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrN₂O₂
Molecular Mass
241.0415
Exact Mass
239.95343941
Charge
0
InChI
InChI=1S/C8H5BrN2O2/c9-4-1-2-6-5(3-4)7(8(12)13)11-10-6/h1-3H,(H,10,11)(H,12,13)
InChIKey
AMJVXOOGGBPVCZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c2c1cc(Br)cc2
Isomeric Smiles
[nH]1nc(c2cc(ccc12)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1187968
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.24487178
LogD (pH = 7.4)
-1.350191
Log P
2.1084936
Molar Refractivity
50.5801
Polarizability
19.856966
Polar Surface Area
65.98
Rotatable Bonds
1
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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