Geometry & MOs

Info

ID:	155244
PubChem CID:	56323499
Reduced:	O5N6C22H22 (1)
Stoich.:	A5B6C22D22 (1)
Weight, g/mol:	440.126674
ΔH_f, kcal/mol:	-19.71
Dipole, Da:	6.66
IP(EA), eV:	-9.28(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-5-[4-(5-nitropyridin-2-yl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

Drug info:

PubChemData

Smile

C1CN(CCN1C2=NC=C(C=C2)[N+](=O)[O-])C(=O)C3=NN(C(=O)C=C3)CCOC4=CC=CC=C4

DOS

IR

Vibrations