Molecule

ID:50445

General Information
Structure
Molecular Formula
C₁₃H₁₈N₂O
Molecular Mass
218.29482
Exact Mass
218.14191321
Charge
0
InChI
InChI=1S/C13H18N2O/c1-11-2-4-12(5-3-11)10-15-9-8-14-7-6-13(15)16/h2-5,14H,6-10H2,1H3
InChIKey
WHIVKULULLWRNZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)CN1CCNCCC1=O
Isomeric Smiles
N1(C(=O)CCNCC1)Cc1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.3264897
LogD (pH = 7.4)
0.4056353
Log P
1.2288966
Molar Refractivity
64.7778
Polarizability
25.148836
Polar Surface Area
32.34
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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