Molecule

ID:42007

General Information
Structure
Molecular Formula
C₁₃H₁₈N₂O
Molecular Mass
218.29482
Exact Mass
218.14191321
Charge
0
InChI
InChI=1S/C13H18N2O/c1-11(16)12-3-5-13(6-4-12)15-9-7-14(2)8-10-15/h3-6H,7-10H2,1-2H3
InChIKey
IRIZGAMYKHTLKS-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc(cc1)C(=O)C
Isomeric Smiles
N1(c2ccc(C(=O)C)cc2)CCN(CC1)C
Calculated Properties
JChem
Acid pKa
16.563435
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.09097636
LogD (pH = 7.4)
1.3192892
Log P
1.4860568
Molar Refractivity
66.9395
Polarizability
25.211641
Polar Surface Area
23.55
Rotatable Bonds
2
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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