Molecule

ID:33627

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉N₃O
Molecular Mass
221.29876
Exact Mass
221.15281224
Charge
0
InChI
InChI=1S/C12H19N3O/c1-11(16)14-8-4-12(10-13,5-9-14)15-6-2-3-7-15/h2-9H2,1H3
InChIKey
RBIZPBOZYSQJCF-UHFFFAOYSA-N
Canonic Smiles
N#CC1(CCN(CC1)C(=O)C)N1CCCC1
Isomeric Smiles
C1(N2CCCC2)(C#N)CCN(C(=O)C)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.0911586
LogD (pH = 7.4)
-0.40797505
Log P
-0.38625327
Molar Refractivity
62.3551
Polarizability
23.957417
Polar Surface Area
47.34
Rotatable Bonds
1
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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