Geometry & MOs

Info

ID:	44606
PubChem CID:	10504345
Reduced:	ClSN6O6H13C17 (1)
Stoich.:	ABC6D6E13F17 (1)
Weight, g/mol:	465.0437
ΔH_f, kcal/mol:	-42.61
Dipole, Da:	5.91
IP(EA), eV:	-9.75(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-iodobenzamide

Drug info:

PubChemData

Smile

CC1=C(N2[C@@H]([C@@H](C2=O)NC3=NC(=NC(=N3)Cl)OC4=CC=CC=C4[N+](=O)[O-])SC1)C(=O)O

DOS

IR

Vibrations