Molecule

ID:116820

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈BrNO₅
Molecular Mass
360.20042
Exact Mass
359.03683468
Charge
0
InChI
InChI=1S/C14H18BrNO5/c1-14(2,3)21-13(19)16-11(12(17)18)9-7-8(15)5-6-10(9)20-4/h5-7,11H,1-4H3,(H,16,19)(H,17,18)
InChIKey
AYGISBSQMXCRMQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(C(=O)O)NC(=O)OC(C)(C)C)Br
Isomeric Smiles
c1(C(NC(=O)OC(C)(C)C)C(=O)O)c(ccc(c1)Br)OC
Calculated Properties
JChem
Acid pKa
2.910882
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.34906432
LogD (pH = 7.4)
-0.5921317
Log P
2.8921325
Molar Refractivity
79.3203
Polarizability
31.13042
Polar Surface Area
84.86
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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