Molecule

ID:133253

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₂O₄
Molecular Mass
348.47638
Exact Mass
348.2300595
Charge
0
InChI
InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-17,19,22,24H,3-11H2,1-2H3
InChIKey
CTTOFMJLOGMZRN-UHFFFAOYSA-N
Canonic Smiles
OCC(=O)C1CCC2C1(C)CC(O)C1C2CCC2C1(C)CCC(=O)C2
Isomeric Smiles
CC12CCC(=O)CC1CCC1C2C(CC2(C1CCC2C(=O)CO)C)O
Calculated Properties
JChem
Acid pKa
13.864724
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0684261
LogD (pH = 7.4)
2.0684257
Log P
2.068426
Molar Refractivity
95.1733
Polarizability
37.886864
Polar Surface Area
74.6
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
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Molecule Details
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References
Bioactivity
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