Molecule

ID:39878

General Information
Structure
MolImage
Molecular Formula
C₅H₅Br₂N₃O
Molecular Mass
282.9207
Exact Mass
280.8799358
Charge
0
InChI
InChI=1S/C5H5Br2N3O/c6-2-1-3(5(11)10-8)9-4(2)7/h1,9H,8H2,(H,10,11)
InChIKey
XCTQDTHKSVMBDB-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1[nH]c(c(c1)Br)Br
Isomeric Smiles
c1([nH]c(c(c1)Br)Br)C(=O)NN
Calculated Properties
JChem
Acid pKa
9.951655
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
0.7641604
LogD (pH = 7.4)
0.76407576
Log P
0.7651564
Molar Refractivity
49.2844
Polarizability
18.555428
Polar Surface Area
70.91
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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