Molecule

ID:68365

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈BrNO₂
Molecular Mass
312.20222
Exact Mass
311.05209082
Charge
0
InChI
InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-8-7-11-10(9-16)5-4-6-12(11)15/h4-6H,7-9H2,1-3H3
InChIKey
YSAAGRAKROVFRY-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCc2c(C1)cccc2Br)OC(C)(C)C
Isomeric Smiles
C1N(CCc2c(cccc12)Br)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6234288
LogD (pH = 7.4)
3.6234288
Log P
3.6234288
Molar Refractivity
75.2335
Polarizability
29.003426
Polar Surface Area
29.54
Rotatable Bonds
2
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
No Data Available
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Molecule Details
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References
Bioactivity
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