Molecule

ID:129641

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈NO₄+
Molecular Mass
204.24352
Exact Mass
204.12358306
Charge
1
InChI
InChI=1S/C9H17NO4/c1-10(2,3)6-7-14-9(13)5-4-8(11)12/h4-7H2,1-3H3/p+1
InChIKey
JQLBLDAELQDYMK-UHFFFAOYSA-O
Canonic Smiles
OC(=O)CCC(=O)OCC[N+](C)(C)C
Isomeric Smiles
O=C(O)CCC(=O)OCC[N+](C)(C)C
Calculated Properties
JChem
Acid pKa
4.122181
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.640498
LogD (pH = 7.4)
-3.6259387
Log P
-4.3962812
Molar Refractivity
62.2388
Polarizability
20.135317
Polar Surface Area
63.6
Rotatable Bonds
7
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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