Molecule

ID:3891

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₉ClO₃
Molecular Mass
366.83746
Exact Mass
366.10227215
Charge
0
InChI
InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,25-26H,5-8H2/b19-15-
InChIKey
HKIDMHSZRQSXJE-CYVLTUHYSA-N
Canonic Smiles
Clc1ccc(cc1)C1CC/C(=C/2\C(=C(O)c3c(C2=O)cccc3)O)/CC1
Isomeric Smiles
O=C1/C(=C\2/CCC(CC2)c2ccc(Cl)cc2)/C(=C(O)c2ccccc12)O
Calculated Properties
JChem
Acid pKa
7.3671937
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.547807
LogD (pH = 7.4)
4.2361126
Log P
4.553661
Molar Refractivity
105.0105
Polarizability
39.5299
Polar Surface Area
57.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.14
LOG S
-5.21
Solubility (Water)
2.27e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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