Molecule

ID:38747

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₆
Molecular Mass
233.2185
Exact Mass
233.08993721
Charge
0
InChI
InChI=1S/C9H15NO6/c1-9(2,3)16-8(15)10(4-6(11)12)5-7(13)14/h4-5H2,1-3H3,(H,11,12)(H,13,14)
InChIKey
QPGIJQUTGABQLQ-UHFFFAOYSA-N
Canonic Smiles
O=C(N(CC(=O)O)CC(=O)O)OC(C)(C)C
Isomeric Smiles
C(N(CC(=O)O)C(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3724186
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.5009427
LogD (pH = 7.4)
-6.5169563
Log P
0.046281204
Molar Refractivity
51.8577
Polarizability
20.511183
Polar Surface Area
104.14
Rotatable Bonds
6
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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