Geometry & MOs

Info

ID:	46247
PubChem CID:	10523492
Reduced:	S2N3C9O9H17 (1)
Stoich.:	A2B3C9D9E17 (1)
Weight, g/mol:	375.148201
ΔH_f, kcal/mol:	-319.03
Dipole, Da:	7.46
IP(EA), eV:	-9.99(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(4-fluoro-3-nitrophenyl)-1-(3-hydroxy-4-methoxyphenyl)heptan-3-one

Drug info:

PubChemData

Smile

COC1[C@@H]([C@@H](C(O1)(COS(=O)(=O)C)COS(=O)(=O)C)N=[N+]=[N-])O

DOS

IR

Vibrations