Molecule

ID:88704

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O
Molecular Mass
233.30946
Exact Mass
233.15281224
Charge
0
InChI
InChI=1S/C13H19N3O/c1-15(12-5-3-2-4-6-12)13(17)11-16-9-7-14-8-10-16/h2-6,14H,7-11H2,1H3
InChIKey
IAZRIFOHJXNFPA-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccccc1)C(=O)CN1CCNCC1
Isomeric Smiles
N1(CCNCC1)CC(=O)N(c1ccccc1)C
Calculated Properties
JChem
Acid pKa
17.574133
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.591644
LogD (pH = 7.4)
-1.0904056
Log P
0.4305924
Molar Refractivity
68.2213
Polarizability
26.742561
Polar Surface Area
35.58
Rotatable Bonds
3
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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