Molecule

ID:18620

General Information
Structure
MolImage
Molecular Formula
C₇H₈O₃
Molecular Mass
140.13662
Exact Mass
140.04734412
Charge
0
InChI
InChI=1S/C7H8O3/c1-2-5-3-4-6(10-5)7(8)9/h3-4H,2H2,1H3,(H,8,9)
InChIKey
YIFZPUOIORLHGC-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(o1)C(=O)O
Isomeric Smiles
c1(oc(cc1)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1593738
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.90220237
LogD (pH = 7.4)
-2.03916
Log P
1.4131591
Molar Refractivity
35.3788
Polarizability
13.204665
Polar Surface Area
50.44
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