Molecule

ID:63445

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂O₂
Molecular Mass
255.06808
Exact Mass
253.96908947
Charge
0
InChI
InChI=1S/C9H7BrN2O2/c1-14-9(13)6-4-7(10)8-11-2-3-12(8)5-6/h2-5H,1H3
InChIKey
VTHOGJZDIFHAIX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)c2n(c1)ccn2
Isomeric Smiles
COC(=O)c1cn2ccnc2c(Br)c1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3756382
LogD (pH = 7.4)
1.5293236
Log P
1.531779
Molar Refractivity
55.5845
Polarizability
20.67453
Polar Surface Area
43.6
Rotatable Bonds
2
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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