Molecule

ID:115474

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₆O₃
Molecular Mass
314.29936
Exact Mass
314.11273834
Charge
0
InChI
InChI=1S/C14H14N6O3/c15-4-5-19-13-12(7-17-19)14(21)18(9-16-13)8-10-2-1-3-11(6-10)20(22)23/h1-3,6-7,9H,4-5,8,15H2
InChIKey
OYRJCMKSBKFSBH-UHFFFAOYSA-N
Canonic Smiles
NCCn1ncc2c1ncn(c2=O)Cc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
c12c(ncn(c1=O)Cc1cc([N+](=O)[O-])ccc1)n(nc2)CCN
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.666898
LogD (pH = 7.4)
-1.8385569
Log P
0.3330424
Molar Refractivity
95.8399
Polarizability
30.315199
Polar Surface Area
122.33
Rotatable Bonds
5
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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