Geometry & MOs

Info

ID:	237680
PubChem CID:	92720587
Reduced:	S2N3O4H19C20 (1)
Stoich.:	A2B3C4D19E20 (1)
Weight, g/mol:	349.179027
ΔH_f, kcal/mol:	-31.73
Dipole, Da:	5.34
IP(EA), eV:	-9.07(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3R)-3-(1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

Drug info:

PubChemData

Smile

CCC1=NOC(=C1C(=O)OCC(=O)N2[C@@H](CC(=N2)C3=CC=CS3)C4=CC=CS4)C

DOS

IR

Vibrations