Geometry & MOs

Info

ID:	439334
PubChem CID:	135229105
Reduced:	ClI2N2O3H23C26 (1)
Stoich.:	AB2C2D3E23F26 (1)
Weight, g/mol:	958.07243
ΔH_f, kcal/mol:	-23.79
Dipole, Da:	8.39
IP(EA), eV:	-8.29(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(12aS)-9-[[5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-3,4-diiodo-2-methylphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-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

CC1=C(C=C(C(=C1I)I)COC2=C(C=C3C(=C2)NC[C@@H]4CC5=CC=CC=C5N4C3=O)OC)CCl

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

CC1=C(C=C(C(=C1I)I)COC2=C(C=C3C(=C2)NC[C@@H]4CC5=CC=CC=C5N4C3=O)OC)CCl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):