Geometry & MOs

Info

ID:	155221
PubChem CID:	56322755
Reduced:	ClN3O3C22H26 (1)
Stoich.:	AB3C3D22E26 (1)
Weight, g/mol:	445.09135
ΔH_f, kcal/mol:	-102.21
Dipole, Da:	4.0
IP(EA), eV:	-8.55(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-1-ethyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrole-2-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)C(=O)NC2=CC=C(C=C2)CCN3CCC(CC3)C(=O)N

DOS

IR

Vibrations