Molecule

ID:43763

General Information
Structure
Molecular Formula
C₁₁H₁₁NO₄
Molecular Mass
221.20934
Exact Mass
221.06880784
Charge
0
InChI
InChI=1S/C11H11NO4/c1-6-10(13)12-8-5-7(11(14)15-2)3-4-9(8)16-6/h3-6H,1-2H3,(H,12,13)
InChIKey
TZBHFXRCAVZUCQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)NC(=O)C(O2)C
Isomeric Smiles
N1C(=O)C(Oc2c1cc(C(=O)OC)cc2)C
Calculated Properties
JChem
Acid pKa
11.361806
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3268546
LogD (pH = 7.4)
1.3268101
Log P
1.3268552
Molar Refractivity
57.3443
Polarizability
21.480795
Polar Surface Area
64.63
Rotatable Bonds
2
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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