Geometry & MOs

Info

ID:	186436
PubChem CID:	77432348
Reduced:	BrO2N3H6C8 (1)
Stoich.:	AB2C3D6E8 (1)
Weight, g/mol:	507.17466
ΔH_f, kcal/mol:	-7.98
Dipole, Da:	2.2
IP(EA), eV:	-10.3(-2.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[C-(cyclopropylmethyl)-N-(2-ethyl-3-methylpent-1-enyl)carbonimidoyl]piperazin-1-yl]-(4-iodophenyl)methanone

Drug info:

PubChemData

Smile

CN1C(=O)C2C(=CN=CC2=NC1=O)Br

DOS

IR

Vibrations