Molecule

ID:23205

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁ClN₂O₂
Molecular Mass
332.82454
Exact Mass
332.1291556
Charge
0
InChI
InChI=1S/C18H21ClN2O2/c1-12(2)8-9-23-15-5-3-4-13(10-15)18(22)21-14-6-7-16(19)17(20)11-14/h3-7,10-12H,8-9,20H2,1-2H3,(H,21,22)
InChIKey
ZUSHEENOAKCCNH-UHFFFAOYSA-N
Canonic Smiles
CC(CCOc1cccc(c1)C(=O)Nc1ccc(c(c1)N)Cl)C
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)N)c1cc(OCCC(C)C)ccc1
Calculated Properties
JChem
Acid pKa
12.385844
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.2932267
LogD (pH = 7.4)
4.2934885
Log P
4.293496
Molar Refractivity
95.9821
Polarizability
35.823353
Polar Surface Area
64.35
Rotatable Bonds
6
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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