Molecule

ID:48643

General Information
Structure
Molecular Formula
C₇H₉BrN₂
Molecular Mass
201.06376
Exact Mass
199.9949103
Charge
0
InChI
InChI=1S/C7H9BrN2/c1-10(2)7-4-3-6(8)5-9-7/h3-5H,1-2H3
InChIKey
XIMCGXXYEMOWQP-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)N(C)C
Isomeric Smiles
n1c(N(C)C)ccc(c1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1616087
LogD (pH = 7.4)
2.2259376
Log P
2.2268274
Molar Refractivity
46.266
Polarizability
17.071264
Polar Surface Area
16.13
Rotatable Bonds
1
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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