Molecule

ID:61046

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇N₃O₂
Molecular Mass
271.31438
Exact Mass
271.1320768
Charge
0
InChI
InChI=1S/C15H17N3O2/c1-4-20-14(19)13-9-16-15(17-11(13)3)18-12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3,(H,16,17,18)
InChIKey
ZSZZZGVPWPPYRR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1C)Nc1ccc(cc1)C
Isomeric Smiles
c1(c(nc(nc1)Nc1ccc(cc1)C)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
12.9394245
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1734843
LogD (pH = 7.4)
3.173522
Log P
3.1735237
Molar Refractivity
77.5611
Polarizability
29.065655
Polar Surface Area
64.11
Rotatable Bonds
5
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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