Molecule

ID:44735

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₄
Molecular Mass
238.23986
Exact Mass
238.09535694
Charge
0
InChI
InChI=1S/C11H14N2O4/c1-11(2,3)17-10(16)13-8-6-12-5-4-7(8)9(14)15/h4-6H,1-3H3,(H,13,16)(H,14,15)
InChIKey
ZZXUPXUHQHTUNH-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cnccc1C(=O)O)OC(C)(C)C
Isomeric Smiles
c1(c(NC(=O)OC(C)(C)C)cncc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5409346
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.6658052
LogD (pH = 7.4)
-2.0506105
Log P
1.1584849
Molar Refractivity
61.4495
Polarizability
22.948168
Polar Surface Area
88.52
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