Geometry & MOs

Info

ID:	154189
PubChem CID:	56313593
Reduced:	FO2N3C27H28 (1)
Stoich.:	AB2C3D27E28 (1)
Weight, g/mol:	480.234825
ΔH_f, kcal/mol:	-23.64
Dipole, Da:	2.94
IP(EA), eV:	-9.02(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CN2CCCN(CC2)C(=O)/C=C/C3=CC(=C(C=C3)OC4=CN=CC=C4)F

DOS

IR

Vibrations