Molecule

ID:60743

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₄
Molecular Mass
221.20934
Exact Mass
221.06880784
Charge
0
InChI
InChI=1S/C11H11NO4/c1-5-2-8-6(9(13)3-5)4-7(11(15)16)10(14)12-8/h4-5H,2-3H2,1H3,(H,12,14)(H,15,16)
InChIKey
OGSQTEBIITVABD-UHFFFAOYSA-N
Canonic Smiles
CC1CC(=O)c2c(C1)[nH]c(=O)c(c2)C(=O)O
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)C(=O)CC(C2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9030123
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4301535
LogD (pH = 7.4)
-3.0395143
Log P
0.17263986
Molar Refractivity
56.7853
Polarizability
20.9423
Polar Surface Area
83.47
Rotatable Bonds
1
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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