Molecule

ID:36050

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₂
Molecular Mass
259.30368
Exact Mass
259.1320768
Charge
0
InChI
InChI=1S/C14H17N3O2/c1-16(2)9-15-14-11-7-10(19-4)5-6-12(11)17(3)13(14)8-18/h5-9H,1-4H3/b15-9+
InChIKey
GQVFHMNVNUYXEO-OQLLNIDSSA-N
Canonic Smiles
O=Cc1c(/N=C/N(C)C)c2c(n1C)ccc(c2)OC
Isomeric Smiles
c1(ccc2n(c(c(c2c1)/N=C/N(C)C)C=O)C)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.34068716
LogD (pH = 7.4)
0.65992284
Log P
1.376794
Molar Refractivity
77.8203
Polarizability
29.083647
Polar Surface Area
46.83
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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