Molecule

ID:4191

General Information
Structure
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Molecular Formula
C₂₁H₂₈O₅
Molecular Mass
360.44402
Exact Mass
360.193674
Charge
0
InChI
InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
InChIKey
PQSUYGKTWSAVDQ-ZVIOFETBSA-N
Canonic Smiles
OCC(=O)[C@H]1CC[C@@H]2[C@]1(C=O)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Isomeric Smiles
[C@@H]12CC[C@H](C(=O)CO)[C@]1(C[C@@H]([C@@H]1[C@@]3(C(=CC(=O)CC3)CC[C@@H]21)C)O)C=O
Calculated Properties
JChem
Acid pKa
13.819593
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.0556679
LogD (pH = 7.4)
1.0556678
Log P
1.0556679
Molar Refractivity
96.7918
Polarizability
37.741665
Polar Surface Area
91.67
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.54
LOG S
-3.39
Solubility (Water)
1.48e-01 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
No Data Available
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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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