Geometry & MOs

Info

ID:	327786
PubChem CID:	126691065
Reduced:	N6O9H16C20 (1)
Stoich.:	A6B9C16D20 (1)
Weight, g/mol:	516.284889
ΔH_f, kcal/mol:	-17.91
Dipole, Da:	3.35
IP(EA), eV:	-9.67(-2.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC(C(C1)OC(=O)C2=CC(=C(C(=C2)N=O)N)N=O)OC(=O)C3=CC(=C(C(=C3)N=O)N=O)N=O

DOS

IR

Vibrations