Molecule

ID:75593

General Information
Structure
MolImage
Molecular Formula
C₇H₉BrN₂
Molecular Mass
201.06376
Exact Mass
199.9949103
Charge
0
InChI
InChI=1S/C7H9BrN2/c1-2-3-7-6(8)4-9-5-10-7/h4-5H,2-3H2,1H3
InChIKey
CTQOACFKRRAZGP-UHFFFAOYSA-N
Canonic Smiles
CCCc1ncncc1Br
Isomeric Smiles
n1cncc(c1CCC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0949137
LogD (pH = 7.4)
2.0949621
Log P
2.0949628
Molar Refractivity
44.1645
Polarizability
16.835089
Polar Surface Area
25.78
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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