Molecule

ID:127813

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₆
Molecular Mass
308.28664
Exact Mass
308.10083624
Charge
0
InChI
InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11-/m0/s1
InChIKey
RJIIQBYZGJSODH-QWRGUYRKSA-N
Canonic Smiles
OC(=O)[C@@H]1C/C(=C/C=[N+]/2\CCC[C@H]2C(=O)[O-])/C=C(N1)C(=O)O
Isomeric Smiles
O=C(O)C1=C/C(=C\C=[N+]/2\[C@H](C(=O)[O-])CCC2)/C[C@@H](C(=O)O)N1
Calculated Properties
JChem
Acid pKa
2.1199315
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-6.291596
LogD (pH = 7.4)
-9.600423
Log P
-4.120197
Molar Refractivity
98.0534
Polarizability
28.358818
Polar Surface Area
129.77
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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