Geometry & MOs

Info

ID:	297656
PubChem CID:	117625006
Reduced:	O2N3H19C21 (1)
Stoich.:	A2B3C19D21 (1)
Weight, g/mol:	467.159354
ΔH_f, kcal/mol:	17.6
Dipole, Da:	3.35
IP(EA), eV:	-8.81(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-6-phenyl-4-(phenylmethoxycarbonylamino)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-9-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)C2=CC3=C(C=C2)NC(=O)C=C3NCC4=CC=CC=C4

DOS

IR

Vibrations