Molecule

ID:58532

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c1-9-11(12(16)17-2)13-14-15(9)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKey
UXSXATADWONJCE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nnn(c1C)Cc1ccccc1
Isomeric Smiles
n1(nnc(c1C)C(=O)OC)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1335914
LogD (pH = 7.4)
2.1335917
Log P
2.1335917
Molar Refractivity
74.734
Polarizability
23.827396
Polar Surface Area
57.01
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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