Molecule

ID:6331

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆Cl₂N₂O₃
Molecular Mass
355.21584
Exact Mass
354.05379774
Charge
0
InChI
InChI=1S/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3
InChIKey
TUGBWRGTMLOFAX-UHFFFAOYSA-N
Canonic Smiles
Cc1noc(c1)CCCOc1c(Cl)cc(cc1Cl)C1=NCCO1
Isomeric Smiles
c1(C)cc(on1)CCCOc1c(Cl)cc(cc1Cl)C1=NCCO1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.5759735
LogD (pH = 7.4)
3.5765913
Log P
3.5765991
Molar Refractivity
89.4434
Polarizability
33.878403
Polar Surface Area
56.85
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.24
LOG S
-4.22
Solubility (Water)
2.12e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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