Molecule

ID:1228

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₂O₃
Molecular Mass
344.48768
Exact Mass
344.23514488
Charge
0
InChI
InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1
InChIKey
PDMMFKSKQVNJMI-BLQWBTBKSA-N
Canonic Smiles
CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Isomeric Smiles
O([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC1)C)C(=O)CC
Calculated Properties
JChem
Acid pKa
19.086855
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.5070844
LogD (pH = 7.4)
4.5070844
Log P
4.5070844
Molar Refractivity
98.2082
Polarizability
38.92798
Polar Surface Area
43.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.65
LOG S
-4.84
Solubility (Water)
5.02e-03 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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