Molecule

ID:129573

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂O
Molecular Mass
194.31318
Exact Mass
194.16706532
Charge
0
InChI
InChI=1S/C13H22O/c1-10(2)6-8-13(11(3)4)9-7-12(5)14/h6,8,11,13H,1,7,9H2,2-5H3/t13-/m0/s1
InChIKey
PQDRXUSSKFWCFA-ZDUSSCGKSA-N
Canonic Smiles
CC(=O)CC[C@@H](C(C)C)/C=C/C(=C)C
Isomeric Smiles
O=C(C)CC[C@H](/C=C/C(=C)C)C(C)C
Calculated Properties
JChem
Acid pKa
19.63636
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6257174
LogD (pH = 7.4)
3.6257174
Log P
3.6257174
Molar Refractivity
62.9676
Polarizability
24.302942
Polar Surface Area
17.07
Rotatable Bonds
6
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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