Molecule

ID:25559

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈ClNO₃
Molecular Mass
355.81482
Exact Mass
355.09752112
Charge
0
InChI
InChI=1S/C20H18ClNO3/c1-11(2)25-14-6-4-5-13(9-14)18-10-16(20(23)24)15-7-8-17(21)12(3)19(15)22-18/h4-11H,1-3H3,(H,23,24)
InChIKey
ZVUUXTXIYWSYPR-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl)C
Isomeric Smiles
c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1cc(OC(C)C)ccc1
Calculated Properties
JChem
Acid pKa
3.5797193
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.6386628
LogD (pH = 7.4)
2.204326
Log P
5.5547366
Molar Refractivity
97.4763
Polarizability
40.066864
Polar Surface Area
59.42
Rotatable Bonds
4
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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