Molecule

ID:90566

General Information
Structure
MolImage
Molecular Formula
C₇H₉BrN₂
Molecular Mass
201.06376
Exact Mass
199.9949103
Charge
0
InChI
InChI=1S/C7H9BrN2/c1-9-5-7-3-2-6(8)4-10-7/h2-4,9H,5H2,1H3
InChIKey
DCQLMECRAAGXSD-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccc(cn1)Br
Isomeric Smiles
n1c(ccc(c1)Br)CNC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.5389795
LogD (pH = 7.4)
0.1697388
Log P
1.1641468
Molar Refractivity
44.2497
Polarizability
17.421875
Polar Surface Area
24.92
Rotatable Bonds
2
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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