Molecule

ID:138

General Information
Structure
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Molecular Formula
C₂₂H₃₂O₃
Molecular Mass
344.48768
Exact Mass
344.23514488
Charge
0
InChI
InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1
InChIKey
GZENKSODFLBBHQ-ILSZZQPISA-N
Canonic Smiles
O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
Isomeric Smiles
O[C@@H]1[C@H]2[C@H]([C@H]3[C@](C1)([C@H](CC3)C(=O)C)C)C[C@@H](C1=CC(=O)CC[C@]21C)C
Calculated Properties
JChem
Acid pKa
19.136774
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1268592
LogD (pH = 7.4)
3.1268587
Log P
3.1268587
Molar Refractivity
98.8464
Polarizability
38.85521
Polar Surface Area
54.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.06
LOG S
-4.01
Solubility (Water)
3.37e-02 g/l
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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