Molecule

ID:42686

General Information
Structure
Molecular Formula
C₁₃H₁₅N₃O
Molecular Mass
229.2777
Exact Mass
229.12151212
Charge
0
InChI
InChI=1S/C13H15N3O/c1-9-6-10(2)16(15-9)8-13(17)11-4-3-5-12(14)7-11/h3-7H,8,14H2,1-2H3
InChIKey
DUEWUNYSGOOXBJ-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)C(=O)Cn1nc(cc1C)C
Isomeric Smiles
n1(nc(cc1C)C)CC(=O)c1cc(N)ccc1
Calculated Properties
JChem
Acid pKa
15.0418215
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1303821
LogD (pH = 7.4)
1.1352712
Log P
1.1353338
Molar Refractivity
79.3047
Polarizability
25.126158
Polar Surface Area
60.91
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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