Molecule
ID:67075
General Information
Molecular Formula
C₈H₇BrN₂O
Molecular Mass
227.05798
Exact Mass
225.97417485
Charge
0
InChI
InChI=1S/C8H7BrN2O/c9-6-3-5-1-2-7(12)11-8(5)10-4-6/h3-4H,1-2H2,(H,10,11,12)
InChIKey
VJEOGGNIBLORIJ-UHFFFAOYSA-N
Canonic Smiles
O=C1CCc2c(N1)ncc(c2)Br
Isomeric Smiles
N1C(=O)CCc2cc(cnc12)Br
Calculated Properties
JChem
Acid pKa
11.988282
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6619731
LogD (pH = 7.4)
1.6621436
Log P
1.6621566
Molar Refractivity
49.9653
Polarizability
18.348751
Polar Surface Area
41.99
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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