Molecule

ID:4143

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₂O₂
Molecular Mass
364.52038
Exact Mass
364.24023026
Charge
0
InChI
InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1
InChIKey
PWZUUYSISTUNDW-VAFBSOEGSA-N
Canonic Smiles
C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC1CCCC1
Isomeric Smiles
O[C@@]1([C@@]2([C@H]([C@H]3[C@H](CC2)c2c(CC3)cc(OC3CCCC3)cc2)CC1)C)C#C
Calculated Properties
JChem
LogD (pH = 7.4)
5.40
LogD (pH = 5.5)
5.40
Log P
5.40
Rotatable Bonds
2
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
false
Acid pKa
-1.66
Polar Surface Area
29.46
Polarizability
44.03
Molar Refractivity
108.27
LOG S
-6.30
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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