Geometry & MOs

Info

ID:	191546
PubChem CID:	78162716
Reduced:	OSBr2N3H23C26 (1)
Stoich.:	ABC2D3E23F26 (1)
Weight, g/mol:	517.14199
ΔH_f, kcal/mol:	44.38
Dipole, Da:	3.82
IP(EA), eV:	-8.63(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-2-methylsulfanyl-5-(4-nitrophenyl)-9-[(4-nitrophenyl)methylidene]-6,7,8,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-4-one

Drug info:

PubChemData

Smile

CN1C(=O)C2=C(NC3=C(C2C4=CC=C(C=C4)Br)CCCC3=CC5=CC=C(C=C5)Br)N=C1SC

DOS

IR

Vibrations