Molecule

ID:44154

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(2)8-4-3-7(11(14)15)5-9(8)16-6/h3-6H,1-2H3,(H,14,15)
InChIKey
VDUSLSYXSROXDX-UHFFFAOYSA-N
Canonic Smiles
O=C1C(C)Oc2c(N1C)ccc(c2)C(=O)O
Isomeric Smiles
N1(C(=O)C(Oc2c1ccc(C(=O)O)c2)C)C
Calculated Properties
JChem
Acid pKa
3.929709
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7320459
LogD (pH = 7.4)
-2.352962
Log P
0.84502715
Molar Refractivity
55.6911
Polarizability
21.240412
Polar Surface Area
66.84
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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