Geometry & MOs

Info

ID:	327798
PubChem CID:	126691079
Reduced:	BrO3N5C24H26 (1)
Stoich.:	AB3C5D24E26 (1)
Weight, g/mol:	511.1219
ΔH_f, kcal/mol:	-22.19
Dipole, Da:	4.21
IP(EA), eV:	-8.85(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-amino-2-[N'-[1-[(E)-4-bromobut-2-enoyl]pyrrolidin-3-yl]carbamimidoyl]-3-(4-phenoxyphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

C1CN(C[C@@H]1N2C(=C(C(=N2)C3=CC=C(C=C3)OC4=CC=CC=C4)C(N)O)N)C(=O)/C=C/CBr

DOS

IR

Vibrations