Molecule

ID:105347

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₄O₄
Molecular Mass
306.31712
Exact Mass
306.13280508
Charge
0
InChI
InChI=1S/C14H18N4O4/c1-3-10-6-7-16-12(13(10)14(15)19)8-11(17-20)5-4-9(2)18(21)22/h4-7,9,20H,3,8H2,1-2H3,(H2,15,19)
InChIKey
IUZSRLKYOVAHFC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)C(/C=C/C(=N/O)/Cc1nccc(c1C(=O)N)CC)C
Isomeric Smiles
CCc1c(C(=O)N)c(C/C(=N\O)/C=C/C(C)[N+](=O)[O-])ncc1
Calculated Properties
JChem
Acid pKa
8.747323
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.7340631
LogD (pH = 7.4)
1.7243634
Log P
1.7437513
Molar Refractivity
81.7711
Polarizability
30.083584
Polar Surface Area
134.39
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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