Molecule

ID:60893

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₅O₂
Molecular Mass
273.2905
Exact Mass
273.12257475
Charge
0
InChI
InChI=1S/C13H15N5O2/c1-8-7-11(19)17-13(15-8)18-12(14)16-9-3-5-10(20-2)6-4-9/h3-7H,1-2H3,(H4,14,15,16,17,18,19)
InChIKey
RFGPNAUFFJKFBA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(=N)Nc1nc(=O)cc([nH]1)C
Isomeric Smiles
c1(nc(=O)cc([nH]1)C)NC(=N)Nc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
6.7002015
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-1.471104
LogD (pH = 7.4)
-0.42371935
Log P
0.5077188
Molar Refractivity
87.2784
Polarizability
27.886934
Polar Surface Area
98.6
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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