Molecule
ID:119240
General Information
Molecular Formula
C₂₀H₂₀N₂O₅
Molecular Mass
368.3832
Exact Mass
368.13722175
Charge
0
InChI
InChI=1S/C20H20N2O5/c1-2-27-17-11-7-6-10-15(17)12-16(20(26)21-13-18(23)24)22-19(25)14-8-4-3-5-9-14/h3-12H,2,13H2,1H3,(H,21,26)(H,22,25)(H,23,24)/b16-12+
InChIKey
QICMKDHDUXOYJU-FOWTUZBSSA-N
Canonic Smiles
CCOc1ccccc1/C=C(\C(=O)NCC(=O)O)/NC(=O)c1ccccc1
Isomeric Smiles
C(=C\c1c(OCC)cccc1)(/NC(=O)c1ccccc1)\C(=O)NCC(=O)O
Calculated Properties
JChem
Acid pKa
3.3108058
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.42565528
LogD (pH = 7.4)
-1.676709
Log P
1.7471222
Molar Refractivity
100.8144
Polarizability
37.899773
Polar Surface Area
104.73
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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