Molecule

ID:58502

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀O₄
Molecular Mass
252.3062
Exact Mass
252.13615912
Charge
0
InChI
InChI=1S/C14H20O4/c1-11-3-12(2)6-13(4-11,9(15)16)8-14(5-11,7-12)10(17)18/h3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKey
KGFHKUZOSKDAKW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C12CC3(C)CC(C1)(C)CC(C2)(C3)C(=O)O
Isomeric Smiles
C1C2(CC3(CC1(CC(C3)(C2)C(=O)O)C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.0418468
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.18812291
LogD (pH = 7.4)
-3.2975895
Log P
2.4716103
Molar Refractivity
63.5308
Polarizability
25.415436
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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