Geometry & MOs

Info

ID:	47342
PubChem CID:	10531672
Reduced:	S2O7N10C22H23 (1)
Stoich.:	A2B7C10D22E23 (1)
Weight, g/mol:	602.251583
ΔH_f, kcal/mol:	-83.62
Dipole, Da:	3.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.132045
Charge, e:	0

Chem-info

IUPAC name:

1-[2,3-dimethoxy-4,6-bis(phenylmethoxy)phenyl]-2-(2,4-dimethoxyphenyl)-3,3-dimethoxypropan-1-one

Drug info:

PubChemData

Smile

COCO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=C5C=CC=C(N5C=C4)NC(=O)N)C(=O)O

DOS

IR

Vibrations