Molecule

ID:5618

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₄
Molecular Mass
203.23558
Exact Mass
203.11575803
Charge
0
InChI
InChI=1S/C9H17NO4/c1-6(2)5-8(9(12)14-4)10(13)7(3)11/h6,8,13H,5H2,1-4H3/t8-/m1/s1
InChIKey
OVUHENJPIUQHLJ-MRVPVSSYSA-N
Canonic Smiles
COC(=O)[C@H](N(C(=O)C)O)CC(C)C
Isomeric Smiles
CC(=O)N(O)[C@H](CC(C)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
7.6793776
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.63410586
LogD (pH = 7.4)
0.45448685
Log P
0.63695776
Molar Refractivity
50.1484
Polarizability
19.986223
Polar Surface Area
66.84
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.48
LOG S
-1.08
Solubility (Water)
1.70e+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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