Molecule

ID:65846

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-10-9-15(8-7-14-10)12-5-3-11(4-6-12)13(16)17-2/h3-6,10,14H,7-9H2,1-2H3/t10-/m1/s1
InChIKey
NHABNVYVQXLSEG-SNVBAGLBSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)N1CCN[C@@H](C1)C
Isomeric Smiles
C(=O)(c1ccc(cc1)N1C[C@H](NCC1)C)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0600417
LogD (pH = 7.4)
0.4301481
Log P
1.9654133
Molar Refractivity
67.6861
Polarizability
25.889479
Polar Surface Area
41.57
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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