Molecule

ID:42153

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈BrNO₄
Molecular Mass
344.20102
Exact Mass
343.04192006
Charge
0
InChI
InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
ZAMLGGRVTAXBHI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccc(cc1)Br)NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(NC(CC(=O)O)c1ccc(cc1)Br)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.6828852
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.319287
LogD (pH = 7.4)
-0.17766076
Log P
3.1346273
Molar Refractivity
77.4814
Polarizability
30.380821
Polar Surface Area
75.63
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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