Molecule

ID:28307

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c1-9-12(15(16)17)10(2)14(13-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKey
MYVFMBDPEXBOSC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(C)nn(c1C)Cc1ccccc1
Isomeric Smiles
c1(c(n(nc1C)Cc1ccccc1)C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3964238
LogD (pH = 7.4)
2.3964937
Log P
2.3964946
Molar Refractivity
76.6399
Polarizability
23.899113
Polar Surface Area
63.64
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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