Molecule

ID:56074

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₄
Molecular Mass
184.18918
Exact Mass
184.07355886
Charge
0
InChI
InChI=1S/C9H12O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-3,5-7H,4H2,1H3,(H,10,11)(H,12,13)
InChIKey
ZPRXNOLDOXHXIQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1C(C)C=CCC1C(=O)O
Isomeric Smiles
C1=CCC(C(C1C)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
4.6195707
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.07466619
LogD (pH = 7.4)
-3.3424518
Log P
1.0379984
Molar Refractivity
45.751
Polarizability
17.458984
Polar Surface Area
74.6
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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
Bioactivity
Navigation