Molecule

ID:32299

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BrNO₂
Molecular Mass
300.19152
Exact Mass
299.05209082
Charge
0
InChI
InChI=1S/C13H18BrNO2/c1-10(2)6-7-17-12-5-3-4-11(8-12)15-13(16)9-14/h3-5,8,10H,6-7,9H2,1-2H3,(H,15,16)
InChIKey
ZJYHGGQBTKTRCW-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)OCCC(C)C
Isomeric Smiles
C(=O)(Nc1cc(OCCC(C)C)ccc1)CBr
Calculated Properties
JChem
Acid pKa
13.295292
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.387042
LogD (pH = 7.4)
3.3870416
Log P
3.387042
Molar Refractivity
73.5431
Polarizability
27.77711
Polar Surface Area
38.33
Rotatable Bonds
6
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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