Geometry & MOs

Info

ID:	145922
PubChem CID:	53612993
Reduced:	SN3O3C17H25 (1)
Stoich.:	AB3C3D17E25 (1)
Weight, g/mol:	342.205576
ΔH_f, kcal/mol:	-83.61
Dipole, Da:	6.26
IP(EA), eV:	-9.23(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-methoxyphenyl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone

Drug info:

PubChemData

Smile

CC(C1=CC(=CC=C1)S(=O)(=O)N)N(C)CC2=NC=C(O2)C(C)(C)C

DOS

IR

Vibrations