Geometry & MOs

Info

ID:	439418
PubChem CID:	135229192
Reduced:	NO3H13C14 (1)
Stoich.:	AB3C13D14 (1)
Weight, g/mol:	705.295119
ΔH_f, kcal/mol:	-55.08
Dipole, Da:	2.59
IP(EA), eV:	-8.8(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(12aS)-9-[2-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-aminophenyl]ethyl]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

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

C1=CC=C(C=C1)COC2=CC=CN(C2=O)CC=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

C1=CC=C(C=C1)COC2=CC=CN(C2=O)CC=O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):