Geometry & MOs

Info

ID:	313093
PubChem CID:	126611851
Reduced:	NO5C13H15 (1)
Stoich.:	AB5C13D15 (1)
Weight, g/mol:	506.262816
ΔH_f, kcal/mol:	-157.48
Dipole, Da:	3.18
IP(EA), eV:	-9.93(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[(6aS,7R)-2,3-dimethoxy-5-methyl-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]methoxy]butanoate

Drug info:

PubChemData

Smile

COC(=O)[C@@H]1[C@H](CCN1OC(=O)C2=CC=CC=C2)O

DOS

IR

Vibrations