Molecule

ID:55378

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₂O₃
Molecular Mass
270.7121
Exact Mass
270.07712003
Charge
0
InChI
InChI=1S/C12H14N2O3.ClH/c13-4-3-8-6-14-11-2-1-9(5-10(8)11)17-7-12(15)16;/h1-2,5-6,14H,3-4,7,13H2,(H,15,16);1H
InChIKey
WIPHIJQPEMZXMV-UHFFFAOYSA-N
Canonic Smiles
NCCc1c[nH]c2c1cc(OCC(=O)O)cc2.Cl
Isomeric Smiles
c1(ccc2[nH]cc(c2c1)CCN)OCC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.6343453
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.4606732
LogD (pH = 7.4)
-1.4576269
Log P
-1.4566443
Molar Refractivity
62.9207
Polarizability
25.525105
Polar Surface Area
88.34
Rotatable Bonds
5
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