Geometry & MOs

Info

ID:	176566
PubChem CID:	76066422
Reduced:	PN3O8C27H36 (1)
Stoich.:	AB3C8D27E36 (1)
Weight, g/mol:	445.176834
ΔH_f, kcal/mol:	-390.34
Dipole, Da:	10.07
IP(EA), eV:	-9.42(-2.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[7-chloro-4-(4-methoxyphenyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl] N-[3-(dimethylamino)propyl]carbamate

Drug info:

PubChemData

Smile

CC(C)CC(CP(=O)(CN1C(=O)C2=CC(=CC3=CC(=CC(=C32)C1=O)O)O)O)C(=O)NC(CC(C)C)C(=O)NC

DOS

IR

Vibrations