Molecule

ID:33910

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₄
Molecular Mass
234.2081
Exact Mass
234.06405681
Charge
0
InChI
InChI=1S/C11H10N2O4/c1-2-13-9(14)7-4-3-6(10(15)16)5-8(7)12-11(13)17/h3-5H,2H2,1H3,(H,12,17)(H,15,16)
InChIKey
OHJOFBNVZGMMRO-UHFFFAOYSA-N
Canonic Smiles
CCn1c(=O)[nH]c2c(c1=O)ccc(c2)C(=O)O
Isomeric Smiles
n1(c(=O)[nH]c2c(c1=O)ccc(C(=O)O)c2)CC
Calculated Properties
JChem
Acid pKa
3.577519
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.28202343
LogD (pH = 7.4)
-1.7157776
Log P
1.6350145
Molar Refractivity
60.6776
Polarizability
21.610292
Polar Surface Area
86.71
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