Molecule

ID:17555

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₂
Molecular Mass
247.29298
Exact Mass
247.1320768
Charge
0
InChI
InChI=1S/C13H17N3O2/c17-11(18)12-2-9-1-10(3-12)5-13(4-9,6-12)16-8-14-7-15-16/h7-10H,1-6H2,(H,17,18)
InChIKey
NTUMBFHGMUZUBG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C12CC3CC(C1)CC(C2)(C3)n1cncn1
Isomeric Smiles
C12(CC3(CC(C1)CC(C2)C3)C(=O)O)n1cncn1
Calculated Properties
JChem
Acid pKa
3.9643068
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.26256642
LogD (pH = 7.4)
-1.8906214
Log P
1.1830142
Molar Refractivity
75.9446
Polarizability
24.887568
Polar Surface Area
68.01
Rotatable Bonds
2
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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