Geometry & MOs

Info

ID:	233170
PubChem CID:	87692776
Reduced:	NO4C9H9 (1)
Stoich.:	AB4C9D9 (1)
Weight, g/mol:	802.250635
ΔH_f, kcal/mol:	-90.99
Dipole, Da:	3.01
IP(EA), eV:	-10.68(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(benzenesulfonyl)-2-(2-fluoroethyl)-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine;tert-butyl 8-(benzenesulfonyl)-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylate

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=CCOC(=O)C(C(=O)C(=C)C#N)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=CCOC(=O)C(C(=O)C(=C)C#N)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):