Molecule

ID:5738

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉NO₄
Molecular Mass
265.30496
Exact Mass
265.13140809
Charge
0
InChI
InChI=1S/C14H19NO4/c1-3-8(7-16)12-9-5-4-6-10(19-2)11(9)13(15-12)14(17)18/h3,7,9-10,12,15H,4-6H2,1-2H3,(H,17,18)/b8-3-/t9-,10-,12-/m0/s1
InChIKey
ZYKSDPVHVMSKIL-IIHMJNQGSA-N
Canonic Smiles
CO[C@H]1CCC[C@H]2C1=C(N[C@H]2/C(=C\C)/C=O)C(=O)O
Isomeric Smiles
C/C=C(/C=O)\[C@@H]1NC(=C2[C@@H]1CCC[C@@H]2OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.2724147
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.62962615
LogD (pH = 7.4)
-2.3615158
Log P
0.6229417
Molar Refractivity
71.6331
Polarizability
27.032013
Polar Surface Area
75.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.65
LOG S
-2.3
Solubility (Water)
1.34e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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