Molecule

ID:25575

General Information
Structure
Molecular Formula
C₂₁H₂₀ClNO₂
Molecular Mass
353.842
Exact Mass
353.11825657
Charge
0
InChI
InChI=1S/C21H20ClNO2/c1-12-17(22)10-9-15-16(20(24)25)11-18(23-19(12)15)13-5-7-14(8-6-13)21(2,3)4/h5-11H,1-4H3,(H,24,25)
InChIKey
HUBDTESIVRBGJC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1ccc(c2C)Cl)c1ccc(cc1)C(C)(C)C
Isomeric Smiles
c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1ccc(C(C)(C)C)cc1
Calculated Properties
JChem
Acid pKa
3.580326
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.5681653
LogD (pH = 7.4)
3.1337276
Log P
6.4840813
Molar Refractivity
100.5116
Polarizability
41.18146
Polar Surface Area
50.19
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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