Geometry & MOs

Info

ID:	237295
PubChem CID:	92718104
Reduced:	ClSO2N3H22C25 (1)
Stoich.:	ABC2D3E22F25 (1)
Weight, g/mol:	426.12811
ΔH_f, kcal/mol:	-9.95
Dipole, Da:	2.41
IP(EA), eV:	-9.2(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(S)-(4-chlorophenyl)-phenylmethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide

Drug info:

PubChemData

Smile

CCN1C(=O)C2=CC=CC=C2N=C1SCC(=O)N[C@H](C3=CC=CC=C3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations