Molecule

ID:119531

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂O₂
Molecular Mass
210.31258
Exact Mass
210.16197994
Charge
0
InChI
InChI=1S/C13H22O2/c1-5-11(14)7-10-13(4)9-6-8-12(2,3)15-13/h11,14H,5-6,8-9H2,1-4H3
InChIKey
UFKBZKNMUMXNIU-UHFFFAOYSA-N
Canonic Smiles
CCC(C#CC1(C)CCCC(O1)(C)C)O
Isomeric Smiles
C(#CC(O)CC)C1(OC(CCC1)(C)C)C
Calculated Properties
JChem
Acid pKa
13.6217985
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7352505
LogD (pH = 7.4)
2.7352502
Log P
2.7352505
Molar Refractivity
62.3184
Polarizability
24.15707
Polar Surface Area
29.46
Rotatable Bonds
3
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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