Molecule

ID:23168

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇ClN₂O₃
Molecular Mass
320.77078
Exact Mass
320.09277009
Charge
0
InChI
InChI=1S/C16H17ClN2O3/c1-10(22-13-6-4-12(21-2)5-7-13)16(20)19-11-3-8-14(17)15(18)9-11/h3-10H,18H2,1-2H3,(H,19,20)
InChIKey
BYKDDIJYKRWSCA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)OC(C(=O)Nc1ccc(c(c1)N)Cl)C
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)N)C(Oc1ccc(cc1)OC)C
Calculated Properties
JChem
Acid pKa
12.690915
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9137583
LogD (pH = 7.4)
2.9140654
Log P
2.9140716
Molar Refractivity
87.3454
Polarizability
32.864048
Polar Surface Area
73.58
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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