Geometry & MOs

Info

ID:	80084
PubChem CID:	49832783
Reduced:	F2N3O4H23C27 (1)
Stoich.:	A2B3C4D23E27 (1)
Weight, g/mol:	311.188529
ΔH_f, kcal/mol:	-160.65
Dipole, Da:	3.23
IP(EA), eV:	-8.73(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine-5,8-diol

Drug info:

PubChemData

Smile

CCC1=NC2=C(N1C3=CC=CC4=C3OC[C@H]4NC5=CC6=C(C=C5)[C@@H](CO6)CC(=O)O)C(=C(C=C2)F)F

DOS

IR

Vibrations