Molecule

ID:62025

General Information
Structure
Molecular Formula
C₁₁H₁₅NO₄
Molecular Mass
225.2411
Exact Mass
225.10010797
Charge
0
InChI
InChI=1S/C11H15NO4/c1-3-4-12-7-8(5-10(12)14)9(13)6-11(15)16-2/h3,8H,1,4-7H2,2H3
InChIKey
SWSSJIMWRYSQMF-UHFFFAOYSA-N
Canonic Smiles
C=CCN1CC(CC1=O)C(=O)CC(=O)OC
Isomeric Smiles
N1(C(=O)CC(C(=O)CC(=O)OC)C1)CC=C
Calculated Properties
JChem
Acid pKa
11.33497
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.3550491
LogD (pH = 7.4)
0.3549995
Log P
0.12171659
Molar Refractivity
57.0675
Polarizability
22.139866
Polar Surface Area
63.68
Rotatable Bonds
6
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
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Molecule Details
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References
Bioactivity
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