Geometry & MOs

Info

ID:	237296
PubChem CID:	92718105
Reduced:	ClOSN4C22H23 (1)
Stoich.:	ABCD4E22F23 (1)
Weight, g/mol:	426.12811
ΔH_f, kcal/mol:	29.97
Dipole, Da:	3.84
IP(EA), eV:	-8.95(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(R)-(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

C1CCC2=NN=C(N2CC1)SCC(=O)N[C@@H](C3=CC=CC=C3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations