Molecule

ID:136381

General Information
Structure
Molecular Formula
C₆H₉NO₅
Molecular Mass
175.13936
Exact Mass
175.04807239
Charge
0
InChI
InChI=1S/C6H9NO5/c8-5(9)1-6(2-7(10)11)3-12-4-6/h1-4H2,(H,8,9)
InChIKey
OGDWYTQZILRSCK-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)CC1(COC1)CC(=O)O
Isomeric Smiles
C1C(CO1)(CC(=O)O)C[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.5896986
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.6155195
LogD (pH = 7.4)
-5.184366
Log P
-0.6336732
Molar Refractivity
37.0356
Polarizability
14.465113
Polar Surface Area
92.35
Rotatable Bonds
4
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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