Geometry & MOs

Info

ID:	77396
PubChem CID:	48428300
Reduced:	SO2N3C23H25 (1)
Stoich.:	AB2C3D23E25 (1)
Weight, g/mol:	359.102766
ΔH_f, kcal/mol:	-5.9
Dipole, Da:	3.3
IP(EA), eV:	-8.64(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)COC2=CC=CC(=C2)C(=O)N3CCCN(CC3)C4=NC=CS4

DOS

IR

Vibrations