Geometry & MOs

Info

ID:	154329
PubChem CID:	56313745
Reduced:	FN3O4H22C23 (1)
Stoich.:	AB3C4D22E23 (1)
Weight, g/mol:	422.229346
ΔH_f, kcal/mol:	-96.88
Dipole, Da:	2.8
IP(EA), eV:	-9.32(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

COCCOC1=C(C=CC=N1)CNC(=O)/C=C/C2=CC(=C(C=C2)OC3=CN=CC=C3)F

DOS

IR

Vibrations