Molecule

ID:127733

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀O₅
Molecular Mass
362.4599
Exact Mass
362.20932406
Charge
0
InChI
InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m0/s1
InChIKey
VMSLCPKYRPDHLN-NRFANRHFSA-N
Canonic Smiles
CC(=CCC1=C(O)[C@@](C(=O)C(=C1O)C(=O)CC(C)C)(O)CC=C(C)C)C
Isomeric Smiles
O=C(C1=C(O)C(=C(O)[C@](O)(C1=O)CC=C(C)C)CC=C(C)C)CC(C)C
Calculated Properties
JChem
Acid pKa
2.9490097
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.0168525
LogD (pH = 7.4)
-1.082198
Log P
3.600608
Molar Refractivity
106.3035
Polarizability
39.718803
Polar Surface Area
94.83
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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