Molecule

ID:119281

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₈O₅
Molecular Mass
372.45472
Exact Mass
372.193674
Charge
0
InChI
InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,23,26H,4-5,8,10-11H2,1-3H3/t12-,15?,16+,18-,19+,20+,21+,22+/m1/s1
InChIKey
GBDXNHBVYAMODG-AMRHOBNBSA-N
Canonic Smiles
OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@@H]1O[C@]31C2CCC1=CC(=O)C=C[C@]31C
Isomeric Smiles
[C@]123O[C@H]1C[C@]1([C@H](C3CCC3=CC(=O)C=C[C@]23C)C[C@H]([C@@]1(C(=O)CO)O)C)C
Calculated Properties
JChem
Acid pKa
12.450934
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.9521815
LogD (pH = 7.4)
1.9521776
Log P
1.9521815
Molar Refractivity
100.6749
Polarizability
39.224995
Polar Surface Area
87.13
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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