Molecule

ID:5319

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₀O₂
Molecular Mass
326.4724
Exact Mass
326.2245802
Charge
0
InChI
InChI=1S/C22H30O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h4-5,12-13,16-17,19,21,23-24H,3,6-11H2,1-2H3/b5-4+/t16-,17+,19+,21+,22+/m1/s1
InChIKey
ANAMDWGJXBYJEB-SHKDNAECSA-N
Canonic Smiles
CC/C=C/c1cc2c(cc1O)CC[C@H]1[C@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
Isomeric Smiles
CC/C=C/c1cc2[C@@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]3CCc2cc1O
Calculated Properties
JChem
Acid pKa
9.668759
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.313378
LogD (pH = 7.4)
5.3110876
Log P
5.313407
Molar Refractivity
99.8655
Polarizability
38.52355
Polar Surface Area
40.46
Rotatable Bonds
2
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.44
LOG S
-5.41
Solubility (Water)
1.26e-03 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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