Molecule

ID:117842

General Information
Structure
MolImage
Molecular Formula
C₇H₉BrN₂
Molecular Mass
201.06376
Exact Mass
199.9949103
Charge
0
InChI
InChI=1S/C7H9BrN2/c8-7-4-2-1-3-6(7)5-10-9/h1-4,10H,5,9H2
InChIKey
OHOLTPDWHLBTJD-UHFFFAOYSA-N
Canonic Smiles
NNCc1ccccc1Br
Isomeric Smiles
c1(c(Br)cccc1)CNN
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.5320315
LogD (pH = 7.4)
1.6808419
Log P
1.6831114
Molar Refractivity
57.1311
Polarizability
17.771973
Polar Surface Area
38.05
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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