Molecule

ID:119613

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₆O
Molecular Mass
198.34494
Exact Mass
198.19836545
Charge
0
InChI
InChI=1S/C13H26O/c1-9(2)5-11-6-12(10(3)4)8-13(14)7-11/h9-14H,5-8H2,1-4H3/t11?,12?,13-/m1/s1
InChIKey
MCWJUBQOTUYWAC-WXRRBKDZSA-N
Canonic Smiles
CC(CC1C[C@@H](O)CC(C1)C(C)C)C
Isomeric Smiles
C1(CC(C[C@H](C1)O)CC(C)C)C(C)C
Calculated Properties
JChem
Acid pKa
18.62275
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.7624757
LogD (pH = 7.4)
3.7624757
Log P
3.7624757
Molar Refractivity
61.2729
Polarizability
24.583132
Polar Surface Area
20.23
Rotatable Bonds
3
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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