Molecule

ID:19030

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-5-3-4-6(8(11)12)7(10)9(5)2/h3-4H,1-2H3,(H,11,12)
InChIKey
VNVVNIRZCHXSGD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(n(c1=O)C)C
Isomeric Smiles
c1(c(=O)n(c(cc1)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.090159
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3932841
LogD (pH = 7.4)
-3.0752454
Log P
0.029853765
Molar Refractivity
44.8354
Polarizability
16.03812
Polar Surface Area
57.61
Rotatable Bonds
1
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