Geometry & MOs

Info

ID:	444876
PubChem CID:	135263794
Reduced:	NO2C9H13 (1)
Stoich.:	AB2C9D13 (1)
Weight, g/mol:	582.129709
ΔH_f, kcal/mol:	-67.28
Dipole, Da:	2.26
IP(EA), eV:	-8.3(0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-[3-[2-(methylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]carbamic acid

Drug info:

PubChemData

Smile

CC(=O)OCCN1CC=CC=C1

DOS

IR

Vibrations