Molecule

ID:51324

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₂O₂
Molecular Mass
282.33702
Exact Mass
282.13682783
Charge
0
InChI
InChI=1S/C17H18N2O2/c20-17(21)15-12-19(10-13-6-2-1-3-7-13)11-14(15)16-8-4-5-9-18-16/h1-9,14-15H,10-12H2,(H,20,21)/t14-,15-/m0/s1
InChIKey
ROBXPKYRUKXCDH-GJZGRUSLSA-N
Canonic Smiles
OC(=O)[C@H]1CN(C[C@@H]1c1ccccn1)Cc1ccccc1
Isomeric Smiles
[C@H]1([C@H](CN(C1)Cc1ccccc1)c1ncccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3992603
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.54525745
LogD (pH = 7.4)
-0.54463184
Log P
-0.54331833
Molar Refractivity
80.1624
Polarizability
31.376694
Polar Surface Area
53.43
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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