Molecule

ID:33934

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₄
Molecular Mass
251.23862
Exact Mass
251.09060591
Charge
0
InChI
InChI=1S/C11H13N3O4/c1-17-11(18-2)7-13-10-4-3-9(14(15)16)5-8(10)6-12/h3-5,11,13H,7H2,1-2H3
InChIKey
XRJYKXAOYLJWDP-UHFFFAOYSA-N
Canonic Smiles
COC(CNc1ccc(cc1C#N)[N+](=O)[O-])OC
Isomeric Smiles
[N+](=O)(c1cc(C#N)c(NCC(OC)OC)cc1)[O-]
Calculated Properties
JChem
Acid pKa
13.301605
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.4740313
LogD (pH = 7.4)
1.4740309
Log P
1.4740313
Molar Refractivity
66.1227
Polarizability
24.007328
Polar Surface Area
100.1
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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