Molecule

ID:33986

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₆O₂
Molecular Mass
310.31066
Exact Mass
310.11782372
Charge
0
InChI
InChI=1S/C15H14N6O2/c16-11-12-10-13(21(22)23)2-3-14(12)19-6-8-20(9-7-19)15-17-4-1-5-18-15/h1-5,10H,6-9H2
InChIKey
XGJOHLYEXNKVTD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1N1CCN(CC1)c1ncccn1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(N2CCN(c3ncccn3)CC2)cc1)C#N)[O-]
Calculated Properties
JChem
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
2.3687658
LogD (pH = 7.4)
2.3708587
Log P
2.3708856
Molar Refractivity
86.6918
Polarizability
30.79077
Polar Surface Area
101.87
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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