Geometry & MOs

Info

ID:	429843
PubChem CID:	135169896
Reduced:	OF3N4H11C13 (1)
Stoich.:	AB3C4D11E13 (1)
Weight, g/mol:	548.129899
ΔH_f, kcal/mol:	-109.37
Dipole, Da:	2.91
IP(EA), eV:	-9.04(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[6-[amino-[(Z)-1-amino-3-hydroxyprop-1-en-2-yl]amino]-5-chloropyridin-3-yl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC(=O)/C(=C/N)/C(=N/C1=CC=CC2=NC=CN21)/C(F)(F)F

DOS

IR

Vibrations