Geometry & MOs

Info

ID:	36811
PubChem CID:	8013058
Reduced:	O3N4C21H22 (1)
Stoich.:	A3B4C21D22 (1)
Weight, g/mol:	356.119464
ΔH_f, kcal/mol:	-49.83
Dipole, Da:	2.11
IP(EA), eV:	-8.78(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R)-5-[2-(4-methoxyphenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

Drug info:

PubChemData

Smile

CCCN1C2=CC=CC=C2N=C1NC(=O)CN3C(=O)[C@@H]4[C@@H]5C[C@H]([C@H]4C3=O)C=C5

DOS

IR

Vibrations