Molecule

ID:86730

General Information
Structure
MolImage
Molecular Formula
C₇H₉BrN₂
Molecular Mass
201.06376
Exact Mass
199.9949103
Charge
0
InChI
InChI=1S/C7H9BrN2/c8-6-5-9-7-3-1-2-4-10(6)7/h5H,1-4H2
InChIKey
CDQPJEFLGBLJKS-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2n1CCCC2
Isomeric Smiles
n12c(ncc1Br)CCCC2
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.75686955
LogD (pH = 7.4)
1.3216703
Log P
1.3421963
Molar Refractivity
43.2513
Polarizability
16.544619
Polar Surface Area
17.82
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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