Geometry & MOs

Info

ID:	37190
PubChem CID:	8018137
Reduced:	ClSN4O5C16H18 (1)
Stoich.:	ABC4D5E16F18 (1)
Weight, g/mol:	409.070845
ΔH_f, kcal/mol:	-72.74
Dipole, Da:	12.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768645
Charge, e:	0

Chem-info

IUPAC name:

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])Cl)[NH2+]CC2=CC=C(C=C2)S(=O)(=O)N

DOS

IR

Vibrations