Molecule

ID:112494

General Information
Structure
MolImage
Molecular Formula
C₉H₂₀O
Molecular Mass
144.2545
Exact Mass
144.15141526
Charge
0
InChI
InChI=1S/C9H20O/c1-5-7(3)9(10)8(4)6-2/h7-10H,5-6H2,1-4H3
InChIKey
ZKXITRNXHWEQJU-UHFFFAOYSA-N
Canonic Smiles
CCC(C(C(CC)C)O)C
Isomeric Smiles
CCC(C)C(O)C(C)CC
Calculated Properties
JChem
Acid pKa
19.732119
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9189334
LogD (pH = 7.4)
2.9189336
Log P
2.9189336
Molar Refractivity
44.6219
Polarizability
17.937511
Polar Surface Area
20.23
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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