Molecule

ID:71091

General Information
Structure
Molecular Formula
C₆H₇BrN₂
Molecular Mass
187.03718
Exact Mass
185.97926023
Charge
0
InChI
InChI=1S/C6H7BrN2/c1-4-2-3-5(7)6(8)9-4/h2-3H,1H3,(H2,8,9)
InChIKey
JYWWGZAAXTYNRN-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(n1)N)Br
Isomeric Smiles
c1(c(ccc(n1)C)Br)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.85966706
LogD (pH = 7.4)
1.4065876
Log P
1.4212278
Molar Refractivity
41.1293
Polarizability
15.200746
Polar Surface Area
38.91
Rotatable Bonds
0
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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