Geometry & MOs

Info

ID:	311194
PubChem CID:	126589857
Reduced:	FN2O3H17C22 (1)
Stoich.:	AB2C3D17E22 (1)
Weight, g/mol:	726.30535
ΔH_f, kcal/mol:	-78.63
Dipole, Da:	3.26
IP(EA), eV:	-9.34(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(12aS)-9-[(E)-2-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-methyl-4-oxohept-2-enoxy]-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

C1=CC=C(C=C1)N2C(=O)C3[C@@H]4C=CC(=O)[C@H](C3C2=O)N4CC5=CC(=CC=C5)F

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

C1=CC=C(C=C1)N2C(=O)C3[C@@H]4C=CC(=O)[C@H](C3C2=O)N4CC5=CC(=CC=C5)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):