Molecule

ID:65130

General Information
Structure
Molecular Formula
C₉H₉BrN₂
Molecular Mass
225.08516
Exact Mass
223.9949103
Charge
0
InChI
InChI=1S/C9H9BrN2/c1-6-3-4-8-7(9(6)10)5-11-12(8)2/h3-5H,1-2H3
InChIKey
IHCMWPGWHNBZAO-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1Br)cnn2C
Isomeric Smiles
c1(ccc2n(ncc2c1Br)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7021425
LogD (pH = 7.4)
2.7021575
Log P
2.7021577
Molar Refractivity
63.9531
Polarizability
20.869003
Polar Surface Area
17.82
Rotatable Bonds
0
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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