Geometry & MOs

Info

ID:	55581
PubChem CID:	17395593
Reduced:	ON3C16H21 (1)
Stoich.:	AB3C16D21 (1)
Weight, g/mol:	430.123025
ΔH_f, kcal/mol:	-19.22
Dipole, Da:	3.5
IP(EA), eV:	-8.76(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CCCCN1CC2=CC(=O)N3C=C(C=CC3=N2)C

DOS

IR

Vibrations