Geometry & MOs

Info

ID:	423321
PubChem CID:	135119309
Reduced:	SN4O4C17H24 (1)
Stoich.:	AB4C4D17E24 (1)
Weight, g/mol:	384.216141
ΔH_f, kcal/mol:	-122.62
Dipole, Da:	8.19
IP(EA), eV:	-8.92(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

Drug info:

PubChemData

Smile

CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)CCN2C=NC3=CC=CC=C32

DOS

IR

Vibrations