Molecule

ID:17435

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₄
Molecular Mass
185.17724
Exact Mass
185.06880784
Charge
0
InChI
InChI=1S/C8H11NO4/c1-2-12-7-5-6(13-9-7)3-4-8(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKey
OUVVIQHZCFTFQQ-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(on1)CCC(=O)O
Isomeric Smiles
c1(cc(no1)OCC)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.8182776
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7067495
LogD (pH = 7.4)
-2.2760978
Log P
0.9777961
Molar Refractivity
44.9654
Polarizability
16.856056
Polar Surface Area
72.56
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
Molecule Details
References
Bioactivity
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