Molecule

ID:40587

General Information
Structure
Molecular Formula
C₁₃H₁₁N₃O₃
Molecular Mass
257.24474
Exact Mass
257.08004123
Charge
0
InChI
InChI=1S/C13H11N3O3/c1-10(16(17)18)8-11-4-2-5-12(9-11)19-13-14-6-3-7-15-13/h2-9H,1H3/b10-8+
InChIKey
JOPUTQJJORGABZ-CSKARUKUSA-N
Canonic Smiles
[O-][N+](=O)/C(=C/c1cccc(c1)Oc1ncccn1)/C
Isomeric Smiles
C(=C\c1cc(Oc2ncccn2)ccc1)(\C)/[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.455249
LogD (pH = 7.4)
2.4552503
Log P
2.4552503
Molar Refractivity
70.7185
Polarizability
26.146753
Polar Surface Area
80.83
Rotatable Bonds
4
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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