Geometry & MOs

Info

ID:	31617
PubChem CID:	855941
Reduced:	SN4H12C17 (1)
Stoich.:	AB4C12D17 (1)
Weight, g/mol:	326.153147
ΔH_f, kcal/mol:	164.85
Dipole, Da:	1.74
IP(EA), eV:	-8.33(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-methyl-2-(4-methylphenyl)-5-pyridin-4-yl-4H-1,3,4-benzotriazepine

Drug info:

PubChemData

Smile

C1=CC2=C(NN=C(N=C2C=C1)C3=CC=CS3)C4=CC=NC=C4

DOS

IR

Vibrations