Molecule

ID:28481

General Information
Structure
Molecular Formula
C₁₃H₁₉N₃O
Molecular Mass
233.30946
Exact Mass
233.15281224
Charge
0
InChI
InChI=1S/C13H19N3O/c17-13(11-16-8-6-14-7-9-16)15-10-12-4-2-1-3-5-12/h1-5,14H,6-11H2,(H,15,17)
InChIKey
PEFLHMLMYGIRGW-UHFFFAOYSA-N
Canonic Smiles
O=C(CN1CCNCC1)NCc1ccccc1
Isomeric Smiles
N1(CC(=O)NCc2ccccc2)CCNCC1
Calculated Properties
JChem
Acid pKa
15.658754
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.7516394
LogD (pH = 7.4)
-1.2499552
Log P
0.27343097
Molar Refractivity
68.1596
Polarizability
26.752338
Polar Surface Area
44.37
Rotatable Bonds
4
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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