Molecule

ID:113057

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂O
Molecular Mass
239.06868
Exact Mass
237.97417485
Charge
0
InChI
InChI=1S/C9H7BrN2O/c1-13-8-3-2-7-9(12-8)6(10)4-5-11-7/h2-5H,1H3
InChIKey
HPQMRRPAOIGXFW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(n1)c(Br)ccn2
Isomeric Smiles
c12nc(ccc1nccc2Br)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5043998
LogD (pH = 7.4)
2.5046146
Log P
2.5046172
Molar Refractivity
51.8499
Polarizability
21.321373
Polar Surface Area
35.01
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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