Molecule

ID:53292

General Information
Structure
Molecular Formula
C₈H₉BrN₂
Molecular Mass
213.07446
Exact Mass
211.9949103
Charge
0
InChI
InChI=1S/C8H9BrN2/c9-7-5-10-4-6-2-1-3-11-8(6)7/h4-5,11H,1-3H2
InChIKey
ZAUKJNJWYCYMTM-UHFFFAOYSA-N
Canonic Smiles
Brc1cncc2c1NCCC2
Isomeric Smiles
c1ncc2c(c1Br)NCCC2
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.52346474
LogD (pH = 7.4)
1.1236179
Log P
1.4815613
Molar Refractivity
49.6283
Polarizability
18.116148
Polar Surface Area
24.92
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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