Molecule

ID:6152

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₄O₄
Molecular Mass
316.39146
Exact Mass
316.16745925
Charge
0
InChI
InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1
InChIKey
YUHVBHDSVLKFNI-NJSLBKSFSA-N
Canonic Smiles
O=C1CC[C@]2([C@H]([C@@H]1CCc1c(C)ccc(c1O)O)CCC2=O)C
Isomeric Smiles
O=C1CC[C@@H]2[C@]1(C)CCC(=O)[C@H]2CCc1c(O)c(O)ccc1C
Calculated Properties
JChem
Acid pKa
9.435305
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.1480074
LogD (pH = 7.4)
4.1440973
Log P
4.1480575
Molar Refractivity
88.1862
Polarizability
34.09317
Polar Surface Area
74.6
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.17
LOG S
-4.02
Solubility (Water)
3.06e-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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