Molecule

ID:132504

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃ClN₂O₂
Molecular Mass
370.87252
Exact Mass
370.14480567
Charge
0
InChI
InChI=1S/C21H22N2O2.ClH/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;/h1-5,13,16-17,19-20H,6-11H2;1H/t13-,16-,17-,19-,20-,21+;/m0./s1
InChIKey
VLXYTKMPCOQKEM-ZEYGOCRCSA-N
Canonic Smiles
O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([C@H]1C4)C3.Cl
Isomeric Smiles
c1ccc2c(c1)[C@]13CCN4[C@H]1C[C@@H]1[C@@H]5[C@@H]3N2C(=O)C[C@@H]5OCC=C1C4.Cl
Calculated Properties
JChem
LogD (pH = 7.4)
-0.94
LogD (pH = 5.5)
-2.39
Log P
0.93
Rotatable Bonds
0
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.27
Polar Surface Area
32.78
Polarizability
35.66
Molar Refractivity
94.51
LOG S
-3.05
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
References
Bioactivity
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