Geometry & MOs

Info

ID:	23296
PubChem CID:	603021
Reduced:	Cl2O3N6C14H14 (1)
Stoich.:	A2B3C6D14E14 (1)
Weight, g/mol:	384.050444
ΔH_f, kcal/mol:	-19.08
Dipole, Da:	6.19
IP(EA), eV:	-9.45(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2,6-diamino-5-nitropyrimidin-4-yl)amino]-4-(3,4-dichlorophenyl)butan-2-one

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1CCC(=O)CNC2=NC(=NC(=C2[N+](=O)[O-])N)N)Cl)Cl

DOS

IR

Vibrations