Molecule

ID:6354

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₅O₄
Molecular Mass
293.2786
Exact Mass
293.11240399
Charge
0
InChI
InChI=1S/C12H15N5O4/c1-8(18)15(2)6-7-16(3)9-4-5-10(17(19)20)12-11(9)13-21-14-12/h4-5H,6-7H2,1-3H3
InChIKey
YSVJZZZGPPWEIC-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N(CCN(c1ccc(c2c1non2)[N+](=O)[O-])C)C
Isomeric Smiles
c1(c2c(non2)c(N(CCN(C(=O)C)C)C)cc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
0.6168352
LogD (pH = 7.4)
0.6168354
Log P
0.6168354
Molar Refractivity
76.1784
Polarizability
28.334475
Polar Surface Area
108.29
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.46
LOG S
-2.77
Solubility (Water)
5.03e-01 g/l
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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