Molecule

ID:3435

General Information
Structure
Molecular Formula
C₂₄H₂₄O₄
Molecular Mass
376.44496
Exact Mass
376.16745925
Charge
0
InChI
InChI=1S/C24H24O4/c1-16-10-21(28-15-24(26)27)11-17(2)22(16)14-19-8-9-23(25)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,25H,12,14-15H2,1-2H3,(H,26,27)
InChIKey
JYHIGYLGYNCMGI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)Cc1ccccc1)O
Isomeric Smiles
Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1
Calculated Properties
JChem
Acid pKa
3.915188
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.609356
LogD (pH = 7.4)
2.9940856
Log P
6.2004232
Molar Refractivity
110.1435
Polarizability
42.04572
Polar Surface Area
66.76
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.21
LOG S
-5.97
Solubility (Water)
4.04e-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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