Geometry & MOs

Info

ID:	393029
PubChem CID:	135019006
Reduced:	NF3O11C37H40 (1)
Stoich.:	AB3C11D37E40 (1)
Weight, g/mol:	432.097581
ΔH_f, kcal/mol:	-539.51
Dipole, Da:	5.65
IP(EA), eV:	-8.78(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[6-[4-chloro-2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-1,3-benzodioxol-5-yl]methanol

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

C[C@H]([C@H]([C@@H](CC(C1=C(C(=C(C=C1)OCC=C)C(=O)OC)O)C2=C(C(=C(C=C2)OCC=C)C(=O)OC)O)NC(=O)C(F)(F)F)OCC3=CC=CC=C3)O

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

C[C@H]([C@H]([C@@H](CC(C1=C(C(=C(C=C1)OCC=C)C(=O)OC)O)C2=C(C(=C(C=C2)OCC=C)C(=O)OC)O)NC(=O)C(F)(F)F)OCC3=CC=CC=C3)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):