Geometry & MOs

Info

ID:	136968
PubChem CID:	52132539
Reduced:	O4N7C12H17 (1)
Stoich.:	A4B7C12D17 (1)
Weight, g/mol:	456.202222
ΔH_f, kcal/mol:	-11.74
Dipole, Da:	3.19
IP(EA), eV:	-9.71(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-benzylpiperazin-1-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine

Drug info:

PubChemData

Smile

CC[C@H](CO)NC1=NC(=C(C(=N1)NC2=NOC(=C2)C)[N+](=O)[O-])N

DOS

IR

Vibrations