Molecule

ID:4523

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₅ClN₂O₂
Molecular Mass
336.8563
Exact Mass
336.16045573
Charge
0
InChI
InChI=1S/C18H25ClN2O2/c1-13(2)8-9-17(22)21-10-4-7-16(21)18(23)20-12-14-5-3-6-15(19)11-14/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKey
PQUULPKGCNPPBX-INIZCTEOSA-N
Canonic Smiles
CC(CCC(=O)N1CCC[C@H]1C(=O)NCc1cccc(c1)Cl)C
Isomeric Smiles
C(C(C)C)CC(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
14.721799
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1347432
LogD (pH = 7.4)
3.1347444
Log P
3.1347444
Molar Refractivity
92.144
Polarizability
35.98199
Polar Surface Area
49.41
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.9
LOG S
-4.21
Solubility (Water)
2.08e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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