Geometry & MOs

Info

ID:	154343
PubChem CID:	56313759
Reduced:	FN3O3C27H28 (1)
Stoich.:	AB3C3D27E28 (1)
Weight, g/mol:	437.20386
ΔH_f, kcal/mol:	-68.78
Dipole, Da:	1.9
IP(EA), eV:	-9.03(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[[1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]azepane-1-carboxamide

Drug info:

PubChemData

Smile

CC1CN(CCO1)CC2=CC=CC(=C2)CNC(=O)/C=C/C3=CC(=C(C=C3)OC4=CN=CC=C4)F

DOS

IR

Vibrations