Molecule

ID:33992

General Information
Structure
Molecular Formula
C₁₆H₁₄N₄O₄
Molecular Mass
326.30676
Exact Mass
326.10150495
Charge
0
InChI
InChI=1S/C16H14N4O4/c17-11-12-10-13(20(22)23)3-4-14(12)18-5-7-19(8-6-18)16(21)15-2-1-9-24-15/h1-4,9-10H,5-8H2
InChIKey
GZIAVHMQEZPYLG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1N1CCN(CC1)C(=O)c1ccco1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(N2CCN(C(=O)c3occc3)CC2)cc1)C#N)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.865805
LogD (pH = 7.4)
1.865805
Log P
1.865805
Molar Refractivity
86.9156
Polarizability
31.204214
Polar Surface Area
106.3
Rotatable Bonds
3
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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