Molecule

ID:5345

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄O₃
Molecular Mass
288.38136
Exact Mass
288.17254463
Charge
0
InChI
InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1
InChIKey
DILDHNKDVHLEQB-XSSYPUMDSA-N
Canonic Smiles
O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(O)c(c2)O
Isomeric Smiles
c1c2c(cc(c1O)O)CC[C@H]1[C@H]3[C@](CC[C@H]21)([C@H](CC3)O)C
Calculated Properties
JChem
Acid pKa
9.67036
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.4419067
LogD (pH = 7.4)
3.4396262
Log P
3.441936
Molar Refractivity
81.8856
Polarizability
31.911407
Polar Surface Area
60.69
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.39
LOG S
-3.75
Solubility (Water)
5.11e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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