Molecule
ID:60576
General Information
Molecular Formula
C₉H₁₆O₂
Molecular Mass
156.22214
Exact Mass
156.11502975
Charge
0
InChI
InChI=1S/C9H16O2/c1-7(9(10)11)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,10,11)
InChIKey
VRLUSLNMNQAPOH-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)C1CCCCC1
Isomeric Smiles
C1CCCC(C1)C(C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.9556456
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.968758
LogD (pH = 7.4)
0.21013999
Log P
2.6217442
Molar Refractivity
42.9955
Polarizability
17.092506
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...