Molecule

ID:23180

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁ClN₂O₂
Molecular Mass
332.82454
Exact Mass
332.1291556
Charge
0
InChI
InChI=1S/C18H21ClN2O2/c1-2-3-4-11-23-15-8-5-13(6-9-15)18(22)21-14-7-10-16(19)17(20)12-14/h5-10,12H,2-4,11,20H2,1H3,(H,21,22)
InChIKey
XDRXHBYEUGQUTP-UHFFFAOYSA-N
Canonic Smiles
CCCCCOc1ccc(cc1)C(=O)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)N)c1ccc(cc1)OCCCCC
Calculated Properties
JChem
Acid pKa
12.70265
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.450777
LogD (pH = 7.4)
4.4510403
Log P
4.451046
Molar Refractivity
96.0345
Polarizability
35.82278
Polar Surface Area
64.35
Rotatable Bonds
7
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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