Molecule

ID:27529

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈ClNO₃
Molecular Mass
331.79342
Exact Mass
331.09752112
Charge
0
InChI
InChI=1S/C18H18ClNO3/c1-11-10-15(19)6-9-17(11)23-13(3)18(22)20-16-7-4-14(5-8-16)12(2)21/h4-10,13H,1-3H3,(H,20,22)
InChIKey
FWIHQEHBPKZJHA-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Oc1ccc(cc1C)Cl)C)Nc1ccc(cc1)C(=O)C
Isomeric Smiles
C(=O)(Nc1ccc(C(=O)C)cc1)C(Oc1c(cc(cc1)Cl)C)C
Calculated Properties
JChem
Acid pKa
12.392994
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9717376
LogD (pH = 7.4)
3.9717333
Log P
3.9717376
Molar Refractivity
91.6258
Polarizability
34.68501
Polar Surface Area
55.4
Rotatable Bonds
5
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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