Geometry & MOs

Info

ID:	244729
PubChem CID:	99381209
Reduced:	ClO3N4C20H21 (1)
Stoich.:	AB3C4D20E21 (1)
Weight, g/mol:	452.110746
ΔH_f, kcal/mol:	-82.26
Dipole, Da:	6.4
IP(EA), eV:	-8.86(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chlorophenyl)-4-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]-1,4-diazepane-1-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)NC2=CC(=CC=C2)Cl)C(=O)C(=O)NC3=CC=CC=C3

DOS

IR

Vibrations