Geometry & MOs

Info

ID:	398663
PubChem CID:	135034629
Reduced:	O4N7H27C32 (1)
Stoich.:	A4B7C27D32 (1)
Weight, g/mol:	330.103814
ΔH_f, kcal/mol:	51.32
Dipole, Da:	4.95
IP(EA), eV:	-9.53(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodiazepin-5-one

Drug info:

PubChemData

Smile

CCOC(=O)C1=C2CC(C(C([C@H]2N3C(=O)N(C(=O)N3[C@H]1CCC4=CC=CC=C4)C5=CC=CC=C5)C)(C#N)C#N)(C#N)C#N

DOS

IR

Vibrations