Molecule

ID:114841

General Information
Structure
Molecular Formula
C₉H₁₀BrN
Molecular Mass
212.0864
Exact Mass
210.99966133
Charge
0
InChI
InChI=1S/C9H10BrN/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-3,5-6,11H,4H2,1H3
InChIKey
NSBOZWGQLGHLQZ-UHFFFAOYSA-N
Canonic Smiles
CC1Nc2c(C1)cc(cc2)Br
Isomeric Smiles
N1c2c(CC1C)cc(cc2)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6397352
LogD (pH = 7.4)
2.6708288
Log P
2.67124
Molar Refractivity
51.603
Polarizability
18.936176
Polar Surface Area
12.03
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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