Geometry & MOs

Info

ID:	429912
PubChem CID:	135169967
Reduced:	BrNSH6C8 (1)
Stoich.:	ABCD6E8 (1)
Weight, g/mol:	532.134984
ΔH_f, kcal/mol:	43.34
Dipole, Da:	3.62
IP(EA), eV:	-9.07(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[6-[amino-[(Z)-2-aminoprop-1-enyl]amino]-5-chloro-2-methylpyridin-3-yl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC2=C(C=NC=C2S1)Br

DOS

IR

Vibrations