Geometry & MOs

Info

ID:	441851
PubChem CID:	135245926
Reduced:	ClN2O2C23H25 (1)
Stoich.:	AB2C2D23E25 (1)
Weight, g/mol:	226.090627
ΔH_f, kcal/mol:	-28.15
Dipole, Da:	5.75
IP(EA), eV:	-8.53(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[2-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethynyl]-4H-diazepine

Drug info:

PubChemData

Smile

C1CN(CCC1CC(=O)C2=CNC3=C2C=C(C=C3)OCC4=CC=CC=C4)CCl

DOS

IR

Vibrations