Molecule

ID:5128

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₆
Molecular Mass
269.2506
Exact Mass
269.08993721
Charge
0
InChI
InChI=1S/C12H15NO6/c14-11(15)10(6-9-4-2-1-3-5-9)7-12(16,17)8-13(18)19/h1-5,10,16-17H,6-8H2,(H,14,15)/t10-/m1/s1
InChIKey
CGGNZMVODZPHHK-SNVBAGLBSA-N
Canonic Smiles
[O-][N+](=O)CC(C[C@H](C(=O)O)Cc1ccccc1)(O)O
Isomeric Smiles
c1ccccc1C[C@@H](C(=O)O)CC(O)(O)C[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.8983967
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.99342966
LogD (pH = 7.4)
-4.2646575
Log P
1.0958303
Molar Refractivity
64.9373
Polarizability
25.184097
Polar Surface Area
123.58
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.24
LOG S
-2.44
Solubility (Water)
9.74e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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