Molecule

ID:37547

General Information
Structure
Molecular Formula
C₁₃H₁₃N₃O
Molecular Mass
227.26182
Exact Mass
227.10586205
Charge
0
InChI
InChI=1S/C13H13N3O/c17-13-11(7-16-9-14-8-15-16)6-5-10-3-1-2-4-12(10)13/h1-4,8-9,11H,5-7H2
InChIKey
AOWPSMZJLXJTAH-UHFFFAOYSA-N
Canonic Smiles
O=C1C(CCc2c1cccc2)Cn1cncn1
Isomeric Smiles
c1ncnn1CC1C(=O)c2c(CC1)cccc2
Calculated Properties
JChem
Acid pKa
15.691812
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7762612
LogD (pH = 7.4)
1.7765
Log P
1.7765031
Molar Refractivity
76.5501
Polarizability
24.376045
Polar Surface Area
47.78
Rotatable Bonds
2
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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