Geometry & MOs

Info

ID:	402995
PubChem CID:	135058225
Reduced:	O2N4C19H20 (1)
Stoich.:	A2B4C19D20 (1)
Weight, g/mol:	230.116761
ΔH_f, kcal/mol:	49.0
Dipole, Da:	6.02
IP(EA), eV:	-9.28(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S,8R)-8-phenyl-5,6,7,8-tetrahydro-4H-triazolo[1,5-a][1,4]diazepin-7-ol

Drug info:

PubChemData

Smile

CC(C)CC1=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)NCC3=CC=CC=C3

DOS

IR

Vibrations