Molecule

ID:5312

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₅
Molecular Mass
282.29242
Exact Mass
282.12157169
Charge
0
InChI
InChI=1S/C13H18N2O5/c1-3-4-5-6-9(2)11-7-10(14(17)18)8-12(13(11)16)15(19)20/h7-9,16H,3-6H2,1-2H3/t9-/m0/s1
InChIKey
RROCMCBQTUYDSD-VIFPVBQESA-N
Canonic Smiles
CCCCC[C@@H](c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C
Isomeric Smiles
CCCCC[C@H](C)c1c(O)c(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.5736527
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.6368482
LogD (pH = 7.4)
2.6723626
Log P
4.5729327
Molar Refractivity
75.2831
Polarizability
27.558613
Polar Surface Area
111.87
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.76
LOG S
-4.36
Solubility (Water)
1.22e-02 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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