Geometry & MOs

Info

ID:	313277
PubChem CID:	126613324
Reduced:	SO4N5C20H23 (1)
Stoich.:	AB4C5D20E23 (1)
Weight, g/mol:	751.264213
ΔH_f, kcal/mol:	-99.22
Dipole, Da:	7.37
IP(EA), eV:	-8.32(-1.15)
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-nitrophenyl]methoxy]-8-methoxy-12-methyl-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

CC1CC=C(C=C1)NC(=O)C2=CSC3=CN=C(N=C32)N[C@@H]4CCOC[C@@H]4NC(=O)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

CC1CC=C(C=C1)NC(=O)C2=CSC3=CN=C(N=C32)N[C@@H]4CCOC[C@@H]4NC(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):