Molecule

ID:1993

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆O₂
Molecular Mass
156.22214
Exact Mass
156.11502975
Charge
0
InChI
InChI=1S/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)
InChIKey
HJZLEGIHUQOJBA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC1CCCCC1
Isomeric Smiles
OC(=O)CCC1CCCCC1
Calculated Properties
JChem
Acid pKa
5.0041127
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9075185
LogD (pH = 7.4)
0.15650862
Log P
2.5233266
Molar Refractivity
43.022
Polarizability
17.092506
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.09
LOG S
-2.49
Solubility (Water)
5.08e-01 g/l
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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