Geometry & MOs

Info

ID:	130924
PubChem CID:	51129789
Reduced:	BrON3C18H20 (1)
Stoich.:	ABC3D18E20 (1)
Weight, g/mol:	366.151433
ΔH_f, kcal/mol:	45.11
Dipole, Da:	2.06
IP(EA), eV:	-9.18(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

Drug info:

PubChemData

Smile

CN1C=CN=C1CN(C2CC2)C(=O)C3CC3C4=CC=C(C=C4)Br

DOS

IR

Vibrations