Geometry & MOs

Info

ID:	44150
PubChem CID:	10501209
Reduced:	N3O7C19H19 (1)
Stoich.:	A3B7C19D19 (1)
Weight, g/mol:	400.16131
ΔH_f, kcal/mol:	-231.21
Dipole, Da:	6.64
IP(EA), eV:	-9.74(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,2'S,3aS,5R,5'R,7aR)-6-bromo-5'-methyl-5-[(2-methylpropan-2-yl)oxy]-2'-propan-2-ylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]

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

CCOC(=O)N1C=C(N=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CN3C(=O)C4=CC=CC=C4C3=O)O)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

CCOC(=O)N1C=C(N=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CN3C(=O)C4=CC=CC=C4C3=O)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):