Geometry & MOs

Info

ID:	238592
PubChem CID:	92763318
Reduced:	NO4C17H17 (2)
Stoich.:	AB4C17D17 (2)
Weight, g/mol:	598.231516
ΔH_f, kcal/mol:	-192.54
Dipole, Da:	3.04
IP(EA), eV:	-8.18(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(R)-[4-[(R)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-ol

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

COC1=CC=C(C=C1)[C@H](C2=CC3=C(C=C2O)OCO3)N4CCN(CC4)[C@@H](C5=CC=C(C=C5)OC)C6=CC7=C(C=C6O)OCO7

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

COC1=CC=C(C=C1)[C@H](C2=CC3=C(C=C2O)OCO3)N4CCN(CC4)[C@@H](C5=CC=C(C=C5)OC)C6=CC7=C(C=C6O)OCO7

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):