Molecule

ID:35361

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₄
Molecular Mass
268.3089
Exact Mass
268.14230713
Charge
0
InChI
InChI=1S/C13H14O4.2H3N/c1-7-4-8(2)10(9(3)5-7)6-11(12(14)15)13(16)17;;/h4-6H,1-3H3,(H,14,15)(H,16,17);2*1H3
InChIKey
DAUCMXFYYAAXRG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=Cc1c(C)cc(cc1C)C)C(=O)O.N.N
Isomeric Smiles
C(=Cc1c(cc(cc1C)C)C)(C(=O)O)C(=O)O.N.N
Calculated Properties
JChem
Acid pKa
3.3383179
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.10384122
LogD (pH = 7.4)
-2.9584713
Log P
3.2635934
Molar Refractivity
64.2578
Polarizability
23.865454
Polar Surface Area
74.6
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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