Molecule

ID:34316

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄
Molecular Mass
233.22004
Exact Mass
233.06880784
Charge
0
InChI
InChI=1S/C12H11NO4/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(13)17/h1-2,4-5H,3,6-7H2,(H,14,15)
InChIKey
HMKSXJBFBVGLJJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCN1C(=O)c2c(C1=O)cccc2
Isomeric Smiles
N1(C(=O)c2c(C1=O)cccc2)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.6764703
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.90078044
LogD (pH = 7.4)
-2.394044
Log P
0.92075634
Molar Refractivity
59.7505
Polarizability
22.10222
Polar Surface Area
74.68
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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