Molecule

ID:82068

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₃ClN₂O₃
Molecular Mass
444.99412
Exact Mass
444.21797061
Charge
0
InChI
InChI=1S/C25H32N2O3.ClH/c1-18(2)22-12-11-19(3)14-23(22)30-24(28)17-27-13-7-10-21(16-27)25(29)26-15-20-8-5-4-6-9-20;/h4-10,13,16,18-19,22-23H,11-12,14-15,17H2,1-3H3;1H
InChIKey
LNTIOIBAMZITIE-UHFFFAOYSA-N
Canonic Smiles
CC1CCC(C(C1)OC(=O)C[n+]1cccc(c1)C(=O)NCc1ccccc1)C(C)C.[Cl-]
Isomeric Smiles
[n+]1(cccc(c1)C(=O)NCc1ccccc1)CC(=O)OC1C(CCC(C1)C)C(C)C.[Cl-]
Calculated Properties
JChem
Acid pKa
12.150693
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.417722
LogD (pH = 7.4)
0.41771525
Log P
0.41772208
Molar Refractivity
118.6819
Polarizability
46.065964
Polar Surface Area
59.28
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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