Geometry & MOs

Info

ID:	81560
PubChem CID:	49854864
Reduced:	KN3O4C10H12 (1)
Stoich.:	AB3C4D10E12 (1)
Weight, g/mol:	454.117665
ΔH_f, kcal/mol:	-186.8
Dipole, Da:	7.21
IP(EA), eV:	-8.46(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide

Drug info:

PubChemData

Smile

C1COCCN1C2=CC(=O)N=C(N2)CC(=O)[O-].[K+]

DOS

IR

Vibrations