Geometry & MOs

Info

ID:	376931
PubChem CID:	134222964
Reduced:	FO5N8H27C28 (1)
Stoich.:	AB5C8D27E28 (1)
Weight, g/mol:	197.060742
ΔH_f, kcal/mol:	-81.54
Dipole, Da:	8.18
IP(EA), eV:	-9.44(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-chloro-1,3,4,5-tetrahydro-2-benzoxepin-5-amine

Drug info:

PubChemData

Smile

C1C(CN(C1C(NC2C(ONC2=O)C3=CC=CC=C3)O)C(=O)CN4C5=C(C=C(C=C5)C6=CN=NC=C6)C(=N4)C(=O)N)F

DOS

IR

Vibrations