Geometry & MOs

Info

ID:	312862
PubChem CID:	126609271
Reduced:	N3P3O4C26H28 (1)
Stoich.:	A3B3C4D26E28 (1)
Weight, g/mol:	817.19841
ΔH_f, kcal/mol:	-43.73
Dipole, Da:	4.04
IP(EA), eV:	-8.5(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(12aS)-9-[[3-[[(12aS)-11-bis(phosphanyl)phosphanyl-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]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

CCC1=CC(=CC(=C1)[N+](=O)[O-])COC2=CC3=C(C=C2C)C(=O)N4[C@@H](CC5=CC=CC=C54)CN3P(P)P

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

CCC1=CC(=CC(=C1)[N+](=O)[O-])COC2=CC3=C(C=C2C)C(=O)N4[C@@H](CC5=CC=CC=C54)CN3P(P)P

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):