Molecule

ID:67027

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrN₂O₂
Molecular Mass
215.00422
Exact Mass
213.93778935
Charge
0
InChI
InChI=1S/C6H3BrN2O2/c7-3-1-4-5(8-2-3)9-6(10)11-4/h1-2H,(H,8,9,10)
InChIKey
VQPBRWIFFBIRRP-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2oc(=O)[nH]c2nc1
Isomeric Smiles
c12c(cc(cn1)Br)oc(=O)[nH]2
Calculated Properties
JChem
Acid pKa
9.865096
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4771371
LogD (pH = 7.4)
1.4757526
Log P
1.4771644
Molar Refractivity
42.0436
Polarizability
15.542187
Polar Surface Area
51.22
Rotatable Bonds
0
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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