Molecule

ID:45189

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrN₂O
Molecular Mass
227.05798
Exact Mass
225.97417485
Charge
0
InChI
InChI=1S/C8H7BrN2O/c1-12-8-7-5(2-3-10-7)6(9)4-11-8/h2-4,10H,1H3
InChIKey
OHOIMHHFHQTXLQ-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(c2c1[nH]cc2)Br
Isomeric Smiles
c12c(c(ncc1Br)OC)[nH]cc2
Calculated Properties
JChem
Acid pKa
13.03235
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.05975
LogD (pH = 7.4)
2.0598717
Log P
2.0598743
Molar Refractivity
49.3871
Polarizability
19.943201
Polar Surface Area
37.91
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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