Geometry & MOs

Info

ID:	396632
PubChem CID:	135028954
Reduced:	O5H28C47 (1)
Stoich.:	A5B28C47 (1)
Weight, g/mol:	157.065827
ΔH_f, kcal/mol:	-7.75
Dipole, Da:	8.88
IP(EA), eV:	-7.75(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-chloro-6,7-dimethyl-2,5-dihydroazepine

Drug info:

PubChemData

Smile

COC1=CC(=C2C3=CC=CC4=C5C=CC=C6C5=C7C(=C43)C8=C(C9=CC=CC=C9C1=C28)C(=O)C1=C7C2=C(C3=CC=CC=C31)C(=CC(=C62)OC)OC)OC

DOS

IR

Vibrations