Molecule
ID:124615
General Information
Molecular Formula
C₁₄H₁₃N₃O
Molecular Mass
239.27252
Exact Mass
239.10586205
Charge
0
InChI
InChI=1S/C14H13N3O/c1-17-13(12-8-4-5-9-15-12)16-11-7-3-2-6-10(11)14(17)18/h2-9,13,16H,1H3
InChIKey
SYZNNAFQJRSWQV-UHFFFAOYSA-N
Canonic Smiles
CN1C(Nc2c(C1=O)cccc2)c1ccccn1
Isomeric Smiles
N1(C(=O)c2c(NC1c1ncccc1)cccc2)C
Calculated Properties
JChem
Acid pKa
11.719432
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2112877
LogD (pH = 7.4)
2.212096
Log P
2.2121263
Molar Refractivity
69.9942
Polarizability
25.942516
Polar Surface Area
45.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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