Molecule

ID:90998

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇BrN₂
Molecular Mass
235.07998
Exact Mass
233.97926023
Charge
0
InChI
InChI=1S/C10H7BrN2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h1-7H
InChIKey
PFLPZHPQFNFTRF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1ncccn1
Isomeric Smiles
n1cccnc1c1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.16973
LogD (pH = 7.4)
3.1698072
Log P
3.1698081
Molar Refractivity
65.7562
Polarizability
21.522057
Polar Surface Area
25.78
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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