Molecule

ID:4947

General Information
Structure
Molecular Formula
C₂₁H₁₃ClO₃
Molecular Mass
348.77912
Exact Mass
348.05532196
Charge
0
InChI
InChI=1S/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H/b18-12-
InChIKey
PLGHLEBIWUQEPR-PDGQHHTCSA-N
Canonic Smiles
Clc1ccc(cc1)C1=C(O)/C(=C/c2cccc3c2cccc3)/OC1=O
Isomeric Smiles
c1ccc2c(c1)cccc2/C=C\1/C(=C(C(=O)O1)c1ccc(cc1)Cl)O
Calculated Properties
JChem
Acid pKa
6.7617526
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.9275875
LogD (pH = 7.4)
4.223123
Log P
4.9507227
Molar Refractivity
99.378
Polarizability
38.814705
Polar Surface Area
46.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.23
LOG S
-6.0
Solubility (Water)
3.48e-04 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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