Molecule

ID:25560

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈ClNO₃
Molecular Mass
355.81482
Exact Mass
355.09752112
Charge
0
InChI
InChI=1S/C20H18ClNO3/c1-2-3-11-25-14-9-7-13(8-10-14)18-12-16(20(23)24)15-5-4-6-17(21)19(15)22-18/h4-10,12H,2-3,11H2,1H3,(H,23,24)
InChIKey
VALGRPPRSFXQFV-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
Isomeric Smiles
n1c2c(c(cc1c1ccc(cc1)OCCCC)C(=O)O)cccc2Cl
Calculated Properties
JChem
Acid pKa
3.562492
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.6599483
LogD (pH = 7.4)
2.2359455
Log P
5.5918317
Molar Refractivity
97.1413
Polarizability
40.164906
Polar Surface Area
59.42
Rotatable Bonds
6
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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