Molecule

ID:58662

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₅O₂
Molecular Mass
255.23216
Exact Mass
255.07562455
Charge
0
InChI
InChI=1S/C12H9N5O2/c18-17(19)12-8-9(10-4-6-13-15-10)2-3-11(12)16-7-1-5-14-16/h1-8H,(H,13,15)
InChIKey
DDATYQDNDNZJLS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1n1cccn1)c1cc[nH]n1
Isomeric Smiles
c1(c(ccc(c1)c1n[nH]cc1)n1cccn1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.853957
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3360643
LogD (pH = 7.4)
2.3363051
Log P
2.3363082
Molar Refractivity
70.196
Polarizability
27.02541
Polar Surface Area
92.32
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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