Molecule

ID:41122

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrN₃O₂
Molecular Mass
270.08272
Exact Mass
268.97998851
Charge
0
InChI
InChI=1S/C9H8BrN3O2/c1-2-15-8(14)6-7(10)13-5-3-4-11-9(13)12-6/h3-5H,2H2,1H3
InChIKey
HZSZIPSMUWWCFZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nc2n(c1Br)cccn2
Isomeric Smiles
c1(c(n2c(n1)nccc2)Br)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.82252103
LogD (pH = 7.4)
0.822538
Log P
0.82253826
Molar Refractivity
58.5963
Polarizability
21.7392
Polar Surface Area
56.49
Rotatable Bonds
3
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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