Molecule

ID:12752

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H15NO4/c14-8(15)3-4-13-11(16)9-6-1-2-7(5-6)10(9)12(13)17/h6-7,9-10H,1-5H2,(H,14,15)
InChIKey
ONOKDGRQVYKIPJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1C(=O)C2C(C1=O)C1CC2CC1
Isomeric Smiles
C1CC2C3C(C1C2)C(=O)N(C3=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.1800914
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2152168
LogD (pH = 7.4)
-2.9245753
Log P
0.122328155
Molar Refractivity
57.2049
Polarizability
22.560284
Polar Surface Area
74.68
Rotatable Bonds
3
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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