Geometry & MOs

Info

ID:	122712
PubChem CID:	50818283
Reduced:	ON4C22H22 (1)
Stoich.:	AB4C22D22 (1)
Weight, g/mol:	444.216141
ΔH_f, kcal/mol:	46.78
Dipole, Da:	4.8
IP(EA), eV:	-8.61(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[N-(4-tert-butylbenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=NCC2=CN=CC=C2)NC(=O)C3=CC=CC=C3)C

DOS

IR

Vibrations