Molecule

ID:58416

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂O₂
Molecular Mass
222.32328
Exact Mass
222.16197994
Charge
0
InChI
InChI=1S/C14H22O2/c1-11-4-12(2)6-13(3,5-11)9-14(7-11,8-12)10(15)16/h4-9H2,1-3H3,(H,15,16)
InChIKey
DHIIUPVOLLOORM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C12CC3(C)CC(C2)(CC(C1)(C3)C)C
Isomeric Smiles
C1C2(CC3(CC1(CC(C2)(C3)C)C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.789596
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4928758
LogD (pH = 7.4)
0.7178565
Log P
3.2799177
Molar Refractivity
61.8136
Polarizability
24.838379
Polar Surface Area
37.3
Rotatable Bonds
1
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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