Molecule

ID:118369

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O
Molecular Mass
218.29482
Exact Mass
218.14191321
Charge
0
InChI
InChI=1S/C13H18N2O/c1-9(2)13(16)15-7-3-4-10-8-11(14)5-6-12(10)15/h5-6,8-9H,3-4,7,14H2,1-2H3
InChIKey
IEOAXJIIKLUJAI-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)CCCN2C(=O)C(C)C
Isomeric Smiles
N1(C(=O)C(C)C)c2c(cc(cc2)N)CCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9627851
LogD (pH = 7.4)
1.9739316
Log P
1.9740756
Molar Refractivity
65.8493
Polarizability
24.82262
Polar Surface Area
46.33
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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