Geometry & MOs

Info

ID:	390704
PubChem CID:	135000434
Reduced:	ClNSO3C16H20 (1)
Stoich.:	ABCD3E16F20 (1)
Weight, g/mol:	295.097521
ΔH_f, kcal/mol:	-141.64
Dipole, Da:	1.83
IP(EA), eV:	-9.13(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]cycloheptan-1-one

Drug info:

PubChemData

Smile

CC(C)[C@H]1COC(=O)N1C(=O)C[C@@](C)(C2=CC=C(C=C2)Cl)S

DOS

IR

Vibrations