Molecule

ID:129024

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₆O₂
Molecular Mass
310.42994
Exact Mass
310.19328007
Charge
0
InChI
InChI=1S/C21H26O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h1,13,16-18H,4-12H2,2H3/t16-,17-,18-,20-,21-/m0/s1
InChIKey
JKPDEYAOCSQBSZ-OEUJLIAZSA-N
Canonic Smiles
C#CC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
Isomeric Smiles
O=C1C=C2[C@@](CC#C)([C@H]3CC[C@@]4(C(=O)CC[C@H]4[C@@H]3CC2)C)CC1
Calculated Properties
JChem
Acid pKa
18.863089
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.0109334
LogD (pH = 7.4)
4.0109334
Log P
4.0109334
Molar Refractivity
91.2711
Polarizability
35.299
Polar Surface Area
34.14
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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