Molecule

ID:5919

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₂O₆-
Molecular Mass
309.29458
Exact Mass
309.10866127
Charge
-1
InChI
InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)/p-1
InChIKey
XAYGJFACOIKJCT-UHFFFAOYSA-M
Canonic Smiles
O=C(Cc1ccc(c(c1)[N+](=O)[O-])O)NCCCCCC(=O)[O-]
Isomeric Smiles
c1(cc([N+](=O)[O-])c(O)cc1)CC(=O)NCCCCCC(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-2.01
LogD (pH = 5.5)
0.46
Log P
1.56
Rotatable Bonds
9
H Donor
2
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
4.46
Polar Surface Area
132.60
Polarizability
30.28
Molar Refractivity
87.96
LOG S
-2.09
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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