Molecule

ID:68693

General Information
Structure
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-4-6(3-10)9-5(2)7(4)8(11)12/h3,9H,1-2H3,(H,11,12)
InChIKey
YCIHQDVIAISDPS-UHFFFAOYSA-N
Canonic Smiles
O=Cc1[nH]c(c(c1C)C(=O)O)C
Isomeric Smiles
[nH]1c(c(c(c1C=O)C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.1576607
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2607632
LogD (pH = 7.4)
-2.3963978
Log P
1.0561991
Molar Refractivity
44.7254
Polarizability
15.869586
Polar Surface Area
70.16
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