Geometry & MOs

Info

ID:	173519
PubChem CID:	75648390
Reduced:	N2O5H21C24 (1)
Stoich.:	A2B5C21D24 (1)
Weight, g/mol:	399.107519
ΔH_f, kcal/mol:	-100.51
Dipole, Da:	9.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.104892
Charge, e:	0

Chem-info

IUPAC name:

2-(3-methylbutylsulfanyl)-5-thiophen-2-yl-1,7,8,9-tetrahydropyrimido[4,5-b]quinoline-4,6-dione

Drug info:

PubChemData

Smile

CC(=O)C1=C(C(=O)N(C1C2=CC=C(C=C2)C(=O)OC)CCC3=CNC4=CC=CC=C43)[O-]

DOS

IR

Vibrations