Molecule

ID:6289

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₄O₃
Molecular Mass
312.40276
Exact Mass
312.17254463
Charge
0
InChI
InChI=1S/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3/t15-/m0/s1
InChIKey
UXCLJNSXDNCIIT-HNNXBMFYSA-N
Canonic Smiles
CC[C@H](c1c(=O)oc2c(c1O)CCCCCC2)c1ccccc1
Isomeric Smiles
c1(c(=O)oc2c(c1O)CCCCCC2)[C@H](c1ccccc1)CC
Calculated Properties
JChem
Acid pKa
7.189983
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.881681
LogD (pH = 7.4)
4.4720526
Log P
4.890456
Molar Refractivity
92.8164
Polarizability
35.555862
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.96
LOG S
-4.21
Solubility (Water)
1.94e-02 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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