Geometry & MOs

Info

ID:	31718
PubChem CID:	866156
Reduced:	N5H13C18 (1)
Stoich.:	A5B13C18 (1)
Weight, g/mol:	342.148061
ΔH_f, kcal/mol:	170.3
Dipole, Da:	3.71
IP(EA), eV:	-8.5(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations