Molecule

ID:6268

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₄O₃
Molecular Mass
298.29666
Exact Mass
298.10659033
Charge
0
InChI
InChI=1S/C15H14N4O3/c1-3-18-13-9-10(19(21)22)6-7-12(13)17(2)15(20)11-5-4-8-16-14(11)18/h4-9H,3H2,1-2H3
InChIKey
YCFJZPGDTZVVSM-UHFFFAOYSA-N
Canonic Smiles
CCn1c2ncccc2c(=O)n(c2c1cc(cc2)[N+](=O)[O-])C
Isomeric Smiles
n1cccc2c(=O)n(C)c3ccc([N+](=O)[O-])cc3n(CC)c12
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.286039
LogD (pH = 7.4)
2.29304
Log P
2.29313
Molar Refractivity
82.2622
Polarizability
29.86853
Polar Surface Area
82.26
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.08
LOG S
-3.07
Solubility (Water)
2.55e-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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