Geometry & MOs

Info

ID:	184204
PubChem CID:	77126657
Reduced:	SO4N5C9H11 (1)
Stoich.:	AB4C5D9E11 (1)
Weight, g/mol:	451.221954
ΔH_f, kcal/mol:	-104.58
Dipole, Da:	7.13
IP(EA), eV:	-9.99(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-cyclohex-3-en-1-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-4,7-dioxo-1,2,3,4a,5,6,8,8a-octahydropyrido[2,3-d]pyrimidine-6-carbonitrile

Drug info:

PubChemData

Smile

C1=C(N=C(S1)CCNC2C(=O)NC(=O)NN2)C(=O)O

DOS

IR

Vibrations