Molecule

ID:66812

General Information
Structure
MolImage
Molecular Formula
C₄H₂Br₂N₂O
Molecular Mass
253.87948
Exact Mass
251.85338669
Charge
0
InChI
InChI=1S/C4H2Br2N2O/c5-2-1-7-4(9)3(6)8-2/h1H,(H,7,9)
InChIKey
NHVGHXUOFWEOSN-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(n1)Br)O
Isomeric Smiles
c1(c(nc(cn1)Br)Br)O
Calculated Properties
JChem
Acid pKa
8.630587
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7770263
LogD (pH = 7.4)
1.7529434
Log P
1.7773424
Molar Refractivity
40.9686
Polarizability
15.557663
Polar Surface Area
46.01
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
No Data Available
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Molecule Details
References
Bioactivity
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