Molecule

ID:38778

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrNO₄
Molecular Mass
316.14786
Exact Mass
315.01061993
Charge
0
InChI
InChI=1S/C12H14BrNO4/c1-12(2,3)18-11(17)14-9-5-4-7(13)6-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
InChIKey
XRMSYCMCKRUWJD-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1ccc(cc1C(=O)O)Br
Isomeric Smiles
c1(cc(ccc1NC(=O)OC(C)(C)C)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0573277
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.90048707
LogD (pH = 7.4)
-0.15683694
Log P
3.3105426
Molar Refractivity
71.2292
Polarizability
26.727299
Polar Surface Area
75.63
Rotatable Bonds
4
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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