Molecule

ID:87302

General Information
Structure
Molecular Formula
C₈H₁₀BrN
Molecular Mass
200.0757
Exact Mass
198.99966133
Charge
0
InChI
InChI=1S/C8H10BrN/c1-5-3-6(2)8(10)4-7(5)9/h3-4H,10H2,1-2H3
InChIKey
LRPYBWZQRJDXDB-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c(cc1N)Br
Isomeric Smiles
Nc1c(cc(c(c1)Br)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9285603
LogD (pH = 7.4)
2.9397705
Log P
2.9399152
Molar Refractivity
48.4636
Polarizability
17.752026
Polar Surface Area
26.02
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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