Geometry & MOs

Info

ID:	327787
PubChem CID:	126691068
Reduced:	O3N6C29H36 (1)
Stoich.:	A3B6C29D36 (1)
Weight, g/mol:	518.264154
ΔH_f, kcal/mol:	-45.58
Dipole, Da:	3.14
IP(EA), eV:	-8.91(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCN(CC1)C/C=C/C(=O)N2CCC(C2)N=C(/C(=C(/C3=CC=C(C=C3)OC4=CC=CC=C4)\N)/C(=O)N)N

DOS

IR

Vibrations