Molecule

ID:112107

General Information
Structure
MolImage
Molecular Formula
C₈H₁₉NO₄
Molecular Mass
193.24076
Exact Mass
193.13140809
Charge
0
InChI
InChI=1S/C8H15NO2.2H2O/c1-9(11)6-2-3-7(9)5-8(10)4-6;;/h6-8,10H,2-5H2,1H3;2*1H2
InChIKey
JEEXHVTUKXUSSO-UHFFFAOYSA-N
Canonic Smiles
OC1CC2CCC(C1)[N+]2([O-])C.O.O
Isomeric Smiles
O.O.C[N+]1([O-])C2CCC1CC(O)C2
Calculated Properties
JChem
Acid pKa
15.124963
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0908995
LogD (pH = 7.4)
-1.0908155
Log P
-1.0908145
Molar Refractivity
42.6387
Polarizability
16.313395
Polar Surface Area
47.11
Rotatable Bonds
0
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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