Geometry & MOs

Info

ID:	154714
PubChem CID:	56314222
Reduced:	S2O3N5C20H23 (1)
Stoich.:	A2B3C5D20E23 (1)
Weight, g/mol:	426.187875
ΔH_f, kcal/mol:	-38.47
Dipole, Da:	5.79
IP(EA), eV:	-8.55(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NS(=O)(=O)C2=C(SC=C2)C(=O)NCC3=NN=C4N3CCCCC4

DOS

IR

Vibrations