Molecule

ID:72784

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)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19+,20-,21-,22-/m0/s1
InChIKey
PIDANAQULIKBQS-RNUIGHNZSA-N
Canonic Smiles
OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
Isomeric Smiles
C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1C[C@@H]([C@]2(O)C(=O)CO)C)C)C
Calculated Properties
JChem
Acid pKa
12.440329
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.0234768
LogD (pH = 7.4)
2.023473
Log P
2.023477
Molar Refractivity
102.0397
Polarizability
39.331356
Polar Surface Area
91.67
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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