Molecule

ID:103174

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O₄
Molecular Mass
228.24504
Exact Mass
228.111007
Charge
0
InChI
InChI=1S/C10H16N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h3-4,7-8,13-14H,1-2,5-6H2,(H,11,15)(H,12,16)
InChIKey
ZRKLEAHGBNDKHM-UHFFFAOYSA-N
Canonic Smiles
C=CCNC(=O)C(C(C(=O)NCC=C)O)O
Isomeric Smiles
OC(C(O)C(=O)NCC=C)C(=O)NCC=C
Calculated Properties
JChem
Acid pKa
11.680951
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-1.5328336
LogD (pH = 7.4)
-1.5328561
Log P
-1.5328333
Molar Refractivity
57.9766
Polarizability
22.403265
Polar Surface Area
98.66
Rotatable Bonds
7
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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