Geometry & MOs

Info

ID:	236096
PubChem CID:	92711516
Reduced:	ClN4O4C25H31 (1)
Stoich.:	AB4C4D25E31 (1)
Weight, g/mol:	422.268176
ΔH_f, kcal/mol:	-110.36
Dipole, Da:	4.52
IP(EA), eV:	-9.0(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[N-benzyl-C-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid

Drug info:

PubChemData

Smile

C1C[C@@H](OC1)CN=C(NC2=CC=C(C=C2)C(=O)O)N3CCN(CC3)CCOC4=CC=C(C=C4)Cl

DOS

IR

Vibrations