Geometry & MOs

Info

ID:	29059
PubChem CID:	831373
Reduced:	NCl2O3H13C14 (1)
Stoich.:	AB2C3D13E14 (1)
Weight, g/mol:	277.121512
ΔH_f, kcal/mol:	-115.82
Dipole, Da:	2.03
IP(EA), eV:	-9.19(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-cyano-N-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)acetamide

Drug info:

PubChemData

Smile

C1C=CC[C@@H]([C@H]1C(=O)NC2=CC(=C(C=C2)Cl)Cl)C(=O)O

DOS

IR

Vibrations