Molecule

ID:56998

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₂
Molecular Mass
229.23464
Exact Mass
229.08512661
Charge
0
InChI
InChI=1S/C12H11N3O2/c13-14-12(17)9-6-15-5-4-7-2-1-3-8(10(7)15)11(9)16/h1-3,6H,4-5,13H2,(H,14,17)
InChIKey
LSQUSHGNFAJCBJ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cn2CCc3c2c(c1=O)ccc3
Isomeric Smiles
c1cc2c3c(c1)c(=O)c(cn3CC2)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.16432
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.309129
LogD (pH = 7.4)
0.30956337
Log P
0.30957565
Molar Refractivity
64.9437
Polarizability
23.439034
Polar Surface Area
75.43
Rotatable Bonds
1
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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