Molecule

ID:1185

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₆O₂
Molecular Mass
310.42994
Exact Mass
310.19328007
Charge
0
InChI
InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1
InChIKey
IMSSROKUHAOUJS-MJCUULBUSA-N
Canonic Smiles
C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC
Isomeric Smiles
O[C@@]1([C@@]2([C@H]([C@H]3[C@H](CC2)c2c(CC3)cc(OC)cc2)CC1)C)C#C
Calculated Properties
JChem
LogD (pH = 7.4)
4.04
LogD (pH = 5.5)
4.04
Log P
4.04
Rotatable Bonds
1
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
-1.66
Polar Surface Area
29.46
Polarizability
36.71
Molar Refractivity
91.86
LOG S
-5.24
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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