Geometry & MOs

Info

ID:	153901
PubChem CID:	56313237
Reduced:	ClOSF3N4H18C19 (1)
Stoich.:	ABCD3E4F18G19 (1)
Weight, g/mol:	438.187875
ΔH_f, kcal/mol:	-131.13
Dipole, Da:	1.84
IP(EA), eV:	-9.12(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-methoxyphenyl)-[4-[1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=C(N=C(S1)CNC(=O)C2=C(N(N=C2)C(C)C)C(F)(F)F)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations