Molecule

ID:40973

General Information
Structure
Molecular Formula
C₁₀H₁₁NO₄
Molecular Mass
209.19864
Exact Mass
209.06880784
Charge
0
InChI
InChI=1S/C10H11NO4/c1-15-8-4-2-7(3-5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
InChIKey
SIEIOUWSTGWJGE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)NCC(=O)O
Isomeric Smiles
C(=O)(NCC(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.1277122
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.9770521
LogD (pH = 7.4)
-3.0894487
Log P
0.3678742
Molar Refractivity
52.5809
Polarizability
19.957632
Polar Surface Area
75.63
Rotatable Bonds
4
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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