Geometry & MOs

Info

ID:	311179
PubChem CID:	126589760
Reduced:	N2O3C23H26 (1)
Stoich.:	A2B3C23D26 (1)
Weight, g/mol:	834.362865
ΔH_f, kcal/mol:	-93.07
Dipole, Da:	4.65
IP(EA), eV:	-9.62(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(6-methyl-5-oxoheptoxy)phenyl]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=CC(=O)[C@@H]2C3C([C@H]1N2CC4=CC=CC=C4)C(=O)N(C3=O)C5CCCCC5

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=CC(=O)[C@@H]2C3C([C@H]1N2CC4=CC=CC=C4)C(=O)N(C3=O)C5CCCCC5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):