Molecule

ID:37881

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈BrNO₃
Molecular Mass
328.20162
Exact Mass
327.04700544
Charge
0
InChI
InChI=1S/C14H18BrNO3/c1-14(2,3)19-13(17)16-6-7-18-12-5-4-11(15)8-10(12)9-16/h4-5,8H,6-7,9H2,1-3H3
InChIKey
GOTCHZNAPXYRGA-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)CN(CCO2)C(=O)OC(C)(C)C
Isomeric Smiles
c1(ccc2c(c1)CN(CCO2)C(=O)OC(C)(C)C)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2543442
LogD (pH = 7.4)
3.2543442
Log P
3.2543442
Molar Refractivity
76.4181
Polarizability
29.740513
Polar Surface Area
38.77
Rotatable Bonds
2
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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