Geometry & MOs

Info

ID:	312861
PubChem CID:	126609268
Reduced:	P3N5O8H38C42 (1)
Stoich.:	A3B5C8D38E42 (1)
Weight, g/mol:	539.129267
ΔH_f, kcal/mol:	14.18
Dipole, Da:	2.94
IP(EA), eV:	-8.45(-1.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(12aS)-11-bis(phosphanyl)phosphanyl-9-[(3-ethyl-5-nitrophenyl)methoxy]-8-methyl-12a,13-dihydro-12H-indolo[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=CC2=C(C=C1OCC3=CC(=CC(=C3)O[N+](=O)[O-])COC4=C(C=C5C(=C4)N(C[C@@H]6CC7=CC=CC=C7N6C5=O)P(P)P)OC)N=C[C@@H]8CC9=CC=CC=C9N8C2=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

CC1=CC2=C(C=C1OCC3=CC(=CC(=C3)O[N+](=O)[O-])COC4=C(C=C5C(=C4)N(C[C@@H]6CC7=CC=CC=C7N6C5=O)P(P)P)OC)N=C[C@@H]8CC9=CC=CC=C9N8C2=O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):