Molecule

ID:116231

General Information
Structure
Molecular Formula
C₁₂H₁₃N₃O
Molecular Mass
215.25112
Exact Mass
215.10586205
Charge
0
InChI
InChI=1S/C12H13N3O/c13-12-15-14-11(16-12)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H2,13,15)
InChIKey
UBAJJOROZBBPEO-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1ccc2c(c1)CCCC2
Isomeric Smiles
o1c(nnc1N)c1cc2c(cc1)CCCC2
Calculated Properties
JChem
Acid pKa
12.95981
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2870338
LogD (pH = 7.4)
2.2870328
Log P
2.287034
Molar Refractivity
73.7411
Polarizability
23.327366
Polar Surface Area
64.94
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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