Molecule

ID:45372

General Information
Structure
Molecular Formula
C₁₃H₁₃N₃O
Molecular Mass
227.26182
Exact Mass
227.10586205
Charge
0
InChI
InChI=1S/C13H13N3O/c1-9-11(14)3-2-4-12(9)16-13(17)10-5-7-15-8-6-10/h2-8H,14H2,1H3,(H,16,17)
InChIKey
VJXSSENPFPBRPN-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccncc1)Nc1cccc(c1C)N
Isomeric Smiles
C(=O)(Nc1c(c(N)ccc1)C)c1ccncc1
Calculated Properties
JChem
Acid pKa
12.75366
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.525251
LogD (pH = 7.4)
1.5318668
Log P
1.5319536
Molar Refractivity
69.1762
Polarizability
24.942907
Polar Surface Area
68.01
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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