Geometry & MOs

Info

ID:	238594
PubChem CID:	92763339
Reduced:	NO5C17H18 (2)
Stoich.:	AB5C17D18 (2)
Weight, g/mol:	632.236995
ΔH_f, kcal/mol:	-261.85
Dipole, Da:	2.17
IP(EA), eV:	-8.05(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(S)-(3,4-dimethoxyphenyl)-[2-[[(R)-(3,4-dimethoxyphenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]amino]ethylamino]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=C(C=C(C=C1)[C@@H](C2=CC3=C(C=C2O)OCO3)NCCN[C@@H](C4=CC(=C(C=C4)OC)OC)C5=CC6=C(C=C5O)OCO6)OC

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=C(C=C(C=C1)[C@@H](C2=CC3=C(C=C2O)OCO3)NCCN[C@@H](C4=CC(=C(C=C4)OC)OC)C5=CC6=C(C=C5O)OCO6)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):