Geometry & MOs

Info

ID:	184371
PubChem CID:	77152856
Reduced:	FO4N8C35H47 (1)
Stoich.:	AB4C8D35E47 (1)
Weight, g/mol:	299.092436
ΔH_f, kcal/mol:	-157.74
Dipole, Da:	2.22
IP(EA), eV:	-9.11(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(chloromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;propanedioic acid

Drug info:

PubChemData

Smile

CC(C(=O)NC(C(=O)N(C1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)N4CCCCC4)F)OC)C(=O)C5CCCN5)C(C)(C)C)NC

DOS

IR

Vibrations