Geometry & MOs

Info

ID:	59945
PubChem CID:	26512234
Reduced:	N3O4C22H28 (1)
Stoich.:	A3B4C22D28 (1)
Weight, g/mol:	397.200156
ΔH_f, kcal/mol:	-96.93
Dipole, Da:	4.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.903626
Charge, e:	0

Chem-info

IUPAC name:

(4R)-5-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

Drug info:

PubChemData

Smile

C[C@@H]1CC(=O)NC2=CC=CC=C2N1C(=O)C[NH+](C)CC3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations