Molecule

ID:5898

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂O₃
Molecular Mass
298.37618
Exact Mass
298.15689456
Charge
0
InChI
InChI=1S/C19H22O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14,20H,2,4,7-8,11-12H2,1H3/t14-/m0/s1
InChIKey
YKJXQZGJGDTEOC-AWEZNQCLSA-N
Canonic Smiles
CC[C@H](c1c(=O)oc2c(c1O)CCCCC2)c1ccccc1
Isomeric Smiles
c1(c(=O)oc2c(c1O)CCCCC2)[C@H](c1ccccc1)CC
Calculated Properties
JChem
Acid pKa
7.1580606
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.43645
LogD (pH = 7.4)
4.0074778
Log P
4.4458876
Molar Refractivity
88.2154
Polarizability
33.712334
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.38
LOG S
-4.02
Solubility (Water)
2.85e-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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