Geometry & MOs

Info

ID:	31423
PubChem CID:	855701
Reduced:	OSN3C18H19 (1)
Stoich.:	ABC3D18E19 (1)
Weight, g/mol:	318.111676
ΔH_f, kcal/mol:	11.55
Dipole, Da:	7.6
IP(EA), eV:	-9.03(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC2=CC(=C(N=C2C=C1)SCC(=O)NC3CCCC3)C#N

DOS

IR

Vibrations