Molecule

ID:88334

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrN
Molecular Mass
214.10228
Exact Mass
213.01531139
Charge
0
InChI
InChI=1S/C9H12BrN/c1-9(2,3)7-4-5-11-8(10)6-7/h4-6H,1-3H3
InChIKey
JOACEYFXFYWUIK-UHFFFAOYSA-N
Canonic Smiles
Brc1nccc(c1)C(C)(C)C
Isomeric Smiles
n1c(cc(cc1)C(C)(C)C)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2747757
LogD (pH = 7.4)
3.2749026
Log P
3.2749043
Molar Refractivity
51.032
Polarizability
19.51123
Polar Surface Area
12.89
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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