Molecule

ID:52573

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₅
Molecular Mass
217.2191
Exact Mass
217.09502259
Charge
0
InChI
InChI=1S/C9H15NO5/c11-8(7-10(12)13)1-3-9(4-2-8)14-5-6-15-9/h11H,1-7H2
InChIKey
HUDVAVREBBQAOY-UHFFFAOYSA-N
Canonic Smiles
OC1(CCC2(CC1)OCCO2)C[N+](=O)[O-]
Isomeric Smiles
C1CC2(CCC1(O)C[N+](=O)[O-])OCCO2
Calculated Properties
JChem
Acid pKa
7.136104
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.12348147
LogD (pH = 7.4)
-0.31841254
Log P
0.13339444
Molar Refractivity
50.6747
Polarizability
19.93828
Polar Surface Area
84.51
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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