Molecule

ID:5341

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄O₃
Molecular Mass
288.38136
Exact Mass
288.17254463
Charge
0
InChI
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1
InChIKey
PROQIPRRNZUXQM-PNVOZDDCSA-N
Canonic Smiles
Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@H]2O)O)C
Isomeric Smiles
[C@H]12CC[C@]3(C)[C@H](O)[C@H](O)C[C@H]3[C@@H]1CCc1cc(O)ccc21
Calculated Properties
JChem
Acid pKa
10.326835
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.6705914
LogD (pH = 7.4)
2.6700869
Log P
2.6705978
Molar Refractivity
81.2662
Polarizability
31.925823
Polar Surface Area
60.69
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.54
LOG S
-3.38
Solubility (Water)
1.19e-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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