Molecule

ID:5748

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₈O₃
Molecular Mass
318.36582
Exact Mass
318.12559444
Charge
0
InChI
InChI=1S/C21H18O3/c22-21(23)20(15-16-7-3-1-4-8-16)24-19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20H,15H2,(H,22,23)/t20-/m0/s1
InChIKey
TZTPJJNNACUQQR-FQEVSTJZSA-N
Canonic Smiles
OC(=O)[C@H](Cc1ccccc1)Oc1ccc(cc1)c1ccccc1
Isomeric Smiles
c1ccccc1C[C@@H](C(=O)O)Oc1ccc(cc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.9992023
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.655626
LogD (pH = 7.4)
2.0063465
Log P
5.165874
Molar Refractivity
92.8549
Polarizability
37.62817
Polar Surface Area
46.53
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.5
LOG S
-5.45
Solubility (Water)
1.12e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation