Molecule

ID:59263

General Information
Structure
Molecular Formula
C₆H₉BrN₂
Molecular Mass
189.05306
Exact Mass
187.9949103
Charge
0
InChI
InChI=1S/C6H9BrN2/c1-4(2)6-5(7)3-8-9-6/h3-4H,1-2H3,(H,8,9)
InChIKey
LYGXWTVFFARCIJ-UHFFFAOYSA-N
Canonic Smiles
CC(c1[nH]ncc1Br)C
Isomeric Smiles
c1(c(cn[nH]1)Br)C(C)C
Calculated Properties
JChem
Acid pKa
13.393537
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1331506
LogD (pH = 7.4)
2.133236
Log P
2.133239
Molar Refractivity
41.5135
Polarizability
15.460615
Polar Surface Area
28.68
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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