Geometry & MOs

Info

ID:	54013
PubChem CID:	14719516
Reduced:	NSO5C24H39 (1)
Stoich.:	ABC5D24E39 (1)
Weight, g/mol:	405.134301
ΔH_f, kcal/mol:	-242.31
Dipole, Da:	2.85
IP(EA), eV:	-8.59(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 9-chloro-7,8-dihydroxy-5-(4-hydroxyphenyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

Drug info:

PubChemData

Smile

CCCCCCCCSCCNC(=O)C1=C(C(=C(C=C1)OC)CCC)OC(=O)OCC

DOS

IR

Vibrations