Geometry & MOs

Info

ID:	31515
PubChem CID:	855813
Reduced:	OSN4H14C18 (1)
Stoich.:	ABC4D14E18 (1)
Weight, g/mol:	342.148061
ΔH_f, kcal/mol:	124.34
Dipole, Da:	2.81
IP(EA), eV:	-8.26(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC2=C(NN=C(N=C2C=C1)C3=CC=CS3)C4=CC=NC=C4

DOS

IR

Vibrations