Molecule
ID:11313
General Information
Molecular Formula
C₁₁H₁₁NO₅
Molecular Mass
237.20874
Exact Mass
237.06372246
Charge
0
InChI
InChI=1S/C11H11NO5/c13-10(14)6-12-11(15)7-1-2-8-9(5-7)17-4-3-16-8/h1-2,5H,3-4,6H2,(H,12,15)(H,13,14)
InChIKey
ZHZKJEDTKSCXFC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=O)c1ccc2c(c1)OCCO2
Isomeric Smiles
C(=O)(c1cc2c(OCCO2)cc1)NCC(=O)O
Calculated Properties
JChem
Acid pKa
2.9450145
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.4737644
LogD (pH = 7.4)
-3.4420907
Log P
0.03867801
Molar Refractivity
57.0751
Polarizability
21.81131
Polar Surface Area
84.86
Rotatable Bonds
3
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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