Molecule

ID:104372

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉ClN₂O₄
Molecular Mass
290.74326
Exact Mass
290.10333478
Charge
0
InChI
InChI=1S/C12H18N2O4.ClH/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13;/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16);1H
InChIKey
MGCQZNBCJBRZDT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(CNC(=O)CN)O)OC.Cl
Isomeric Smiles
Cl.COc1cc(C(O)CNC(=O)CN)c(OC)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
-1.76
LogD (pH = 5.5)
-3.44
Log P
-0.95
Rotatable Bonds
6
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
8.14
Polar Surface Area
93.81
Polarizability
26.57
Molar Refractivity
66.22
LOG S
-1.39
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
References
Bioactivity
Navigation