Geometry & MOs

Info

ID:	46679
PubChem CID:	10526201
Reduced:	O4N5C22H24 (1)
Stoich.:	A4B5C22D24 (1)
Weight, g/mol:	421.175004
ΔH_f, kcal/mol:	-64.25
Dipole, Da:	6.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.201010
Charge, e:	0

Chem-info

IUPAC name:

2-[7-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

Drug info:

PubChemData

Smile

CC1=C2C(=C3[C@H]([C@]4([C@@H]5[C@@H](N5)C[N+]4=C3C1=O)OC)COC(=O)N)N(C6=CC=CC=C6N2)C

DOS

IR

Vibrations