Molecule

ID:60739

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉N₃O
Molecular Mass
221.29876
Exact Mass
221.15281224
Charge
0
InChI
InChI=1S/C12H19N3O/c1-15(2)9-5-8-14-12(16)10-6-3-4-7-11(10)13/h3-4,6-7H,5,8-9,13H2,1-2H3,(H,14,16)
InChIKey
HIVRPVGZEWAITM-UHFFFAOYSA-N
Canonic Smiles
CN(CCCNC(=O)c1ccccc1N)C
Isomeric Smiles
c1(C(=O)NCCCN(C)C)c(N)cccc1
Calculated Properties
JChem
Acid pKa
15.412476
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.3777404
LogD (pH = 7.4)
-0.94541985
Log P
0.9472405
Molar Refractivity
67.618
Polarizability
25.034224
Polar Surface Area
58.36
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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