Geometry & MOs

Info

ID:	42065
PubChem CID:	8149120
Reduced:	OS2N3C20H23 (1)
Stoich.:	AB2C3D20E23 (1)
Weight, g/mol:	384.106984
ΔH_f, kcal/mol:	-6.92
Dipole, Da:	2.82
IP(EA), eV:	-8.54(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-methyl-2-[(5-nitro-6-oxo-1H-pyrimidin-4-yl)oxymethyl]quinoline-3-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@@H](C)NC4=CC(=CC=C4)SC

DOS

IR

Vibrations