Molecule

ID:58582

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀BrNO₄
Molecular Mass
346.2169
Exact Mass
345.05757013
Charge
0
InChI
InChI=1S/C14H20BrNO4/c1-14(2,3)20-13(19)16(6-7-17)9-10-8-11(15)4-5-12(10)18/h4-5,8,17-18H,6-7,9H2,1-3H3
InChIKey
YFNZPSVBCBMUEW-UHFFFAOYSA-N
Canonic Smiles
OCCN(C(=O)OC(C)(C)C)Cc1cc(Br)ccc1O
Isomeric Smiles
c1(ccc(c(c1)CN(CCO)C(=O)OC(C)(C)C)O)Br
Calculated Properties
JChem
Acid pKa
8.780813
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.589647
LogD (pH = 7.4)
2.5722804
Log P
2.589873
Molar Refractivity
80.1971
Polarizability
31.066174
Polar Surface Area
70.0
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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