Molecule

ID:114136

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₂
Molecular Mass
247.29298
Exact Mass
247.1320768
Charge
0
InChI
InChI=1S/C13H17N3O2/c14-7-8-15-12(17)9-3-5-11(6-4-9)16-13(18)10-1-2-10/h3-6,10H,1-2,7-8,14H2,(H,15,17)(H,16,18)
InChIKey
OQSNNRGYXZSHAG-UHFFFAOYSA-N
Canonic Smiles
NCCNC(=O)c1ccc(cc1)NC(=O)C1CC1
Isomeric Smiles
C(=O)(C1CC1)Nc1ccc(C(=O)NCCN)cc1
Calculated Properties
JChem
Acid pKa
13.449026
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.6736538
LogD (pH = 7.4)
-1.4796996
Log P
0.26808494
Molar Refractivity
70.2451
Polarizability
26.211044
Polar Surface Area
84.22
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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