Molecule
ID:121185
General Information
Molecular Formula
C₁₁H₁₁NO₄
Molecular Mass
221.20934
Exact Mass
221.06880784
Charge
0
InChI
InChI=1S/C11H11NO4/c13-9-4-3-7(6-8(9)11(15)16)12-5-1-2-10(12)14/h3-4,6,13H,1-2,5H2,(H,15,16)
InChIKey
YQIXKNHWRZLEIN-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCN1c1ccc(c(c1)C(=O)O)O
Isomeric Smiles
c1(cc(N2C(=O)CCC2)ccc1O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6096332
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4951324
LogD (pH = 7.4)
-2.200245
Log P
1.3060428
Molar Refractivity
56.1693
Polarizability
21.173841
Polar Surface Area
77.84
Rotatable Bonds
2
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
No Data Available
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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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