Molecule

ID:65549

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O₃
Molecular Mass
273.2872
Exact Mass
273.11134136
Charge
0
InChI
InChI=1S/C14H15N3O3/c1-14(2,3)20-13(19)17-12-11(9-16-17)7-10(8-15-12)5-4-6-18/h7-9,18H,6H2,1-3H3
InChIKey
NJDPLRXBHJEXBE-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1cnc2c(c1)cnn2C(=O)OC(C)(C)C
Isomeric Smiles
c1(cnc2c(c1)cnn2C(=O)OC(C)(C)C)C#CCO
Calculated Properties
JChem
Acid pKa
14.08139
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1456515
LogD (pH = 7.4)
1.1456513
Log P
1.1456515
Molar Refractivity
71.0161
Polarizability
28.104456
Polar Surface Area
77.24
Rotatable Bonds
4
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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