Molecule

ID:88104

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrN₃O
Molecular Mass
228.04604
Exact Mass
226.96942383
Charge
0
InChI
InChI=1S/C7H6BrN3O/c8-4-1-5-7(9-2-4)11-6(3-12)10-5/h1-2,12H,3H2,(H,9,10,11)
InChIKey
SRDOBLPQJXFKIE-UHFFFAOYSA-N
Canonic Smiles
OCc1nc2c([nH]1)ncc(c2)Br
Isomeric Smiles
OCc1nc2c(ncc(c2)Br)[nH]1
Calculated Properties
JChem
Acid pKa
9.340754
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.4410455
LogD (pH = 7.4)
0.4370617
Log P
0.44140545
Molar Refractivity
48.1501
Polarizability
18.4659
Polar Surface Area
61.8
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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