Geometry & MOs

Info

ID:	31244
PubChem CID:	855329
Reduced:	O2S2N4H14C15 (1)
Stoich.:	A2B2C4D14E15 (1)
Weight, g/mol:	346.122989
ΔH_f, kcal/mol:	23.72
Dipole, Da:	7.66
IP(EA), eV:	-8.86(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N)C3=CC=CS3

DOS

IR

Vibrations