Geometry & MOs

Info

ID:	164812
PubChem CID:	74457517
Reduced:	IN3O3H20C21 (1)
Stoich.:	AB3C3D20E21 (1)
Weight, g/mol:	499.223097
ΔH_f, kcal/mol:	-70.74
Dipole, Da:	5.97
IP(EA), eV:	-9.16(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[2-[(6-amino-1-benzyl-2,4-dioxo-1,3-diazinan-5-yl)-butylamino]-2-oxoethyl]amino]-4-fluorobenzoate

Drug info:

PubChemData

Smile

C1CC2C(CC1C(=O)NC3=CC=CC=C3I)NC(=O)N(C2=O)C4=CC=CC=C4

DOS

IR

Vibrations