Molecule

ID:119059

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₅
Molecular Mass
215.20322
Exact Mass
215.07937252
Charge
0
InChI
InChI=1S/C9H13NO5/c1-5-2-8(11)6(3-9(12)13)7(5)4-10(14)15/h5-7H,2-4H2,1H3,(H,12,13)/t5-,6-,7+/m1/s1
InChIKey
YPCIKCQPODDZAT-QYNIQEEDSA-N
Canonic Smiles
[O-][N+](=O)C[C@H]1[C@H](C)CC(=O)[C@@H]1CC(=O)O
Isomeric Smiles
[N+](=O)(C[C@@H]1[C@H](C(=O)C[C@H]1C)CC(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
3.8565655
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1839018
LogD (pH = 7.4)
-2.8231921
Log P
0.46436378
Molar Refractivity
49.7625
Polarizability
19.275082
Polar Surface Area
100.19
Rotatable Bonds
4
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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