Molecule

ID:5850

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₆O₄
Molecular Mass
306.39664
Exact Mass
306.18310931
Charge
0
InChI
InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14-,15-,16-,18-/m0/s1
InChIKey
WWSNTLOVYSRDEL-TVKPWXLESA-N
Canonic Smiles
O[C@@H]1C[C@H](CC[C@H]2[C@@H](C)C=CC3=CCC[C@@H]([C@H]23)O)OC(=O)C1
Isomeric Smiles
O[C@@H]1C[C@@H](OC(=O)C1)CC[C@H]1[C@@H](C)C=CC2=CCC[C@H](O)[C@H]12
Calculated Properties
JChem
Acid pKa
14.914537
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4859514
LogD (pH = 7.4)
1.4859515
Log P
1.4859517
Molar Refractivity
85.6799
Polarizability
33.223743
Polar Surface Area
66.76
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.73
LOG S
-3.07
Solubility (Water)
2.60e-01 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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