Molecule

ID:90345

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O₆
Molecular Mass
322.31322
Exact Mass
322.11648631
Charge
0
InChI
InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3
InChIKey
ZRDUSMYWDRPZRM-UHFFFAOYSA-N
Canonic Smiles
CCC(c1cc(cc(c1OC(=O)C=C(C)C)[N+](=O)[O-])[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1cc(c(c(c1)[N+](=O)[O-])OC(=O)C=C(C)C)C(CC)C)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
4.77
LogD (pH = 5.5)
4.77
Log P
4.77
Rotatable Bonds
7
H Donor
0
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
-6.94
Polar Surface Area
112.58
Polarizability
31.65
Molar Refractivity
83.23
LOG S
-6.17
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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