Geometry & MOs

Info

ID:	383509
PubChem CID:	134975265
Reduced:	N4O5C35H42 (1)
Stoich.:	A4B5C35D42 (1)
Weight, g/mol:	395.249415
ΔH_f, kcal/mol:	-147.53
Dipole, Da:	5.28
IP(EA), eV:	-8.36(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2Z)-1-(3a-tert-butyl-6-methyl-2,2-dioxo-3,4,5,6,7,7a-hexahydro-2,1-benzothiazol-1-yl)-3,7-dimethylocta-2,6-dien-1-one

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

CC(C)(C)OC(=O)NCCC(=O)N[C@@H](CC1=CN(CN1C)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)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

CC(C)(C)OC(=O)NCCC(=O)N[C@@H](CC1=CN(CN1C)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):