Geometry & MOs

Info

ID:	244730
PubChem CID:	99381212
Reduced:	ClO2S2N4C20H25 (1)
Stoich.:	AB2C2D4E20F25 (1)
Weight, g/mol:	457.10723
ΔH_f, kcal/mol:	-57.75
Dipole, Da:	3.1
IP(EA), eV:	-8.9(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chlorophenyl)-4-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-1-carboxamide

Drug info:

PubChemData

Smile

CC1=NC(=CS1)CSCCC(=O)N2CCCN(CC2)C(=O)NC3=CC(=CC=C3)Cl

DOS

IR

Vibrations