Geometry & MOs

Info

ID:	313961
PubChem CID:	126619187
Reduced:	N3O3H21C22 (1)
Stoich.:	A3B3C21D22 (1)
Weight, g/mol:	355.189592
ΔH_f, kcal/mol:	-29.29
Dipole, Da:	4.13
IP(EA), eV:	-8.89(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 3-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]propanoate

Drug info:

PubChemData

Smile

C1C2=CN=C(N=C2CN1CCC(=O)O)C3=CC=C(C=C3)OCC4=CC=CC=C4

DOS

IR

Vibrations