Geometry & MOs

Info

ID:	774
PubChem CID:	3341
Reduced:	ClNO3C16H16 (1)
Stoich.:	ABC3D16E16 (1)
Weight, g/mol:	305.081871
ΔH_f, kcal/mol:	-90.5
Dipole, Da:	4.66
IP(EA), eV:	-8.72(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

Drug info:

PubChemData

Smile

C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O

DOS

IR

Vibrations