Molecule

ID:30077

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClNO₄
Molecular Mass
255.6544
Exact Mass
255.02983549
Charge
0
InChI
InChI=1S/C11H10ClNO4/c12-7-1-2-9-8(5-7)13(4-3-11(15)16)10(14)6-17-9/h1-2,5H,3-4,6H2,(H,15,16)
InChIKey
REQQIWCFXWGLDY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1C(=O)COc2c1cc(Cl)cc2
Isomeric Smiles
N1(c2c(OCC1=O)ccc(c2)Cl)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.6124024
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.94567144
LogD (pH = 7.4)
-2.4009504
Log P
0.9377207
Molar Refractivity
59.5298
Polarizability
23.210054
Polar Surface Area
66.84
Rotatable Bonds
3
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