Geometry & MOs

Info

ID:	318320
PubChem CID:	126650507
Reduced:	ClN2O4C20H29 (1)
Stoich.:	AB2C4D20E29 (1)
Weight, g/mol:	179.094629
ΔH_f, kcal/mol:	-173.98
Dipole, Da:	3.63
IP(EA), eV:	-9.24(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,3,4,5-tetrahydro-1H-3-benzazepine-5,8-diol

Drug info:

PubChemData

Smile

CCOC[C@H]1CN([C@H](CO1)CC2=CC=C(C=C2)Cl)C3CCN(CC3)C(=O)O

DOS

IR

Vibrations