Geometry & MOs

Info

ID:

147229

PubChem CID:

53786883

Reduced:

N4O10C21H27 (1)

Stoich.:

A4B10C21D27 (1)

Weight, g/mol:

510.236601

ΔHf, kcal/mol:

-267.71

Dipole, Da:

12.58

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.797333

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methylidene]-3-(4-methylpiperazine-1-carbonyl)but-3-enoate

Drug info:

PubChemData

Smile

CNC1=NC(=O)[N+](N=C1)([C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)[C@H]3[C@H]([C@@H]([C@H](O3)CO)OC(=O)C4=CC=CC=C4)O

DOS

IR

Vibrations