Molecule

ID:34984

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₄
Molecular Mass
221.20934
Exact Mass
221.06880784
Charge
0
InChI
InChI=1S/C11H11NO4/c13-9-6-7(3-4-8(9)11(15)16)12-5-1-2-10(12)14/h3-4,6,13H,1-2,5H2,(H,15,16)
InChIKey
YGPRYYXPWYNZBJ-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCN1c1ccc(c(c1)O)C(=O)O
Isomeric Smiles
N1(c2cc(c(C(=O)O)cc2)O)C(=O)CCC1
Calculated Properties
JChem
Acid pKa
2.8611596
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2812389
LogD (pH = 7.4)
-2.1828887
Log P
1.3060428
Molar Refractivity
56.1693
Polarizability
21.174454
Polar Surface Area
77.84
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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