Molecule

ID:71048

General Information
Structure
Molecular Formula
C₁₂H₁₉NO₄
Molecular Mass
241.28356
Exact Mass
241.13140809
Charge
0
InChI
InChI=1S/C12H19NO4/c1-4-12(2,3)9(14)10(15)13-7-5-6-8(13)11(16)17/h8H,4-7H2,1-3H3,(H,16,17)/t8-/m0/s1
InChIKey
FOPALECPEUVCTL-QMMMGPOBSA-N
Canonic Smiles
CCC(C(=O)C(=O)N1CCC[C@H]1C(=O)O)(C)C
Isomeric Smiles
N1(C(=O)C(=O)C(CC)(C)C)[C@H](C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
3.9942782
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5311497
LogD (pH = 7.4)
-1.1162171
Log P
2.0461257
Molar Refractivity
61.2796
Polarizability
23.97512
Polar Surface Area
74.68
Rotatable Bonds
4
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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