Molecule

ID:104273

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄
Molecular Mass
183.16136
Exact Mass
183.05315777
Charge
0
InChI
InChI=1S/C8H9NO4/c10-6-3-4-7(11)9(6)5-1-2-8(12)13/h3-4H,1-2,5H2,(H,12,13)
InChIKey
NCPQROHLJFARLL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCN1C(=O)C=CC1=O
Isomeric Smiles
OC(=O)CCCN1C(=O)C=CC1=O
Calculated Properties
JChem
Acid pKa
4.0619745
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8586489
LogD (pH = 7.4)
-3.531021
Log P
-0.4085696
Molar Refractivity
43.7871
Polarizability
16.444082
Polar Surface Area
74.68
Rotatable Bonds
4
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
No Data Available
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Molecule Details
References
Bioactivity
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