Geometry & MOs

Info

ID:

173112

PubChem CID:

75598431

Reduced:

N4O5C44H44 (1)

Stoich.:

A4B5C44D44 (1)

Weight, g/mol:

457.221286

ΔHf, kcal/mol:

-116.96

Dipole, Da:

4.67

IP(EA), eV:

 -9.17(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-3a,4,4a,8a,9,9a-hexahydro-[1,3]dioxolo[4,5-g]chromen-8-one

Drug info:

PubChemData

Smile

CN1CCCC(C(=O)N2CC(CC2COC3=CC=CC(=C3)C1=O)NC(=O)CC4=CC=C(C=C4)C5=CC=CC=C5)NC(=O)CC6=CC=CC7=CC=CC=C76

DOS

IR

Vibrations