Geometry & MOs

Info

ID:	312863
PubChem CID:	126609273
Reduced:	P3N5O7H38C42 (1)
Stoich.:	A3B5C7D38E42 (1)
Weight, g/mol:	474.09429
ΔH_f, kcal/mol:	-59.09
Dipole, Da:	4.14
IP(EA), eV:	-8.73(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(12aS)-9-[[3-(bromomethyl)-5-methylphenyl]methoxy]-8-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

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

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

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):