Molecule

ID:66322

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆BrNO₃
Molecular Mass
326.18574
Exact Mass
325.03135538
Charge
0
InChI
InChI=1S/C14H16BrNO3/c1-14(2,3)19-13(18)16-7-9(8-17)12-10(15)5-4-6-11(12)16/h4-7,17H,8H2,1-3H3
InChIKey
QWJQFTZLGZCFNQ-UHFFFAOYSA-N
Canonic Smiles
OCc1cn(c2c1c(Br)ccc2)C(=O)OC(C)(C)C
Isomeric Smiles
n1(cc(c2c(cccc12)Br)CO)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
14.902831
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0664706
LogD (pH = 7.4)
3.0664706
Log P
3.0664706
Molar Refractivity
76.2827
Polarizability
30.68892
Polar Surface Area
51.46
Rotatable Bonds
3
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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