Molecule

ID:120204

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₂
Molecular Mass
243.26122
Exact Mass
243.10077667
Charge
0
InChI
InChI=1S/C13H13N3O2/c1-18-8-2-3-9-11(6-8)16-7-10-12(9)14-4-5-15-13(10)17/h2-3,6-7,14H,4-5H2,1H3,(H,15,17)
InChIKey
GLRPZEORKXPCHP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)ncc1c2NCCNC1=O
Isomeric Smiles
c12c(c3c(nc2)cc(cc3)OC)NCCNC1=O
Calculated Properties
JChem
Acid pKa
14.69069
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.20214696
LogD (pH = 7.4)
0.7875316
Log P
0.9987987
Molar Refractivity
68.6424
Polarizability
26.377184
Polar Surface Area
63.25
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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