Geometry & MOs

Info

ID:	145040
PubChem CID:	53451641
Reduced:	ClSN2C31H31 (1)
Stoich.:	ABC2D31E31 (1)
Weight, g/mol:	254.116761
ΔH_f, kcal/mol:	173.83
Dipole, Da:	3.99
IP(EA), eV:	-4.43(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-8-phenyl-1,2,7,8-tetrahydro-1,2,4-benzotriazepin-6-one

Drug info:

PubChemData

Smile

C1C[NH+](CC[NH+]1C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)C(C5=CC=CC=C5)C6=CC=CC=C6

DOS

IR

Vibrations