Molecule

ID:14923

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₄
Molecular Mass
184.18918
Exact Mass
184.07355886
Charge
0
InChI
InChI=1S/C9H12O4/c1-3-7-6(5-12-2)4-8(13-7)9(10)11/h4H,3,5H2,1-2H3,(H,10,11)
InChIKey
LNTFJABOWLAOHQ-UHFFFAOYSA-N
Canonic Smiles
COCc1cc(oc1CC)C(=O)O
Isomeric Smiles
c1(c(oc(c1)C(=O)O)CC)COC
Calculated Properties
JChem
Acid pKa
3.1520367
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0332798
LogD (pH = 7.4)
-2.164569
Log P
1.2889358
Molar Refractivity
46.9459
Polarizability
17.591745
Polar Surface Area
59.67
Rotatable Bonds
4
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