Molecule

ID:5589

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₆
Molecular Mass
273.28236
Exact Mass
273.12123733
Charge
0
InChI
InChI=1S/C12H19NO6/c1-6(2)5-18-12-10(13-7(3)14)8(15)4-9(19-12)11(16)17/h4,6,8,10,12,15H,5H2,1-3H3,(H,13,14)(H,16,17)/t8-,10+,12+/m0/s1
InChIKey
QDVFOADQCFRSSP-MKPLZMMCSA-N
Canonic Smiles
CC(CO[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)C
Isomeric Smiles
C(=O)(C1=C[C@@H]([C@H]([C@H](OCC(C)C)O1)NC(=O)C)O)O
Calculated Properties
JChem
Acid pKa
3.7634149
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.033741
LogD (pH = 7.4)
-3.5625288
Log P
-0.27394143
Molar Refractivity
65.7485
Polarizability
25.757761
Polar Surface Area
105.09
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.45
LOG S
-1.07
Solubility (Water)
2.32e+01 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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