Geometry & MOs

Info

ID:	134075
PubChem CID:	51637066
Reduced:	SO3N4C23H26 (1)
Stoich.:	AB3C4D23E26 (1)
Weight, g/mol:	391.04192
ΔH_f, kcal/mol:	-90.48
Dipole, Da:	5.2
IP(EA), eV:	-9.19(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[(2-bromophenoxy)methyl]-2-hydroxy-5,6,8,8a-tetrahydrochromen-7-ylidene]acetamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC=C(C=C1)C(=O)N)SC2=NC3=CC=CC=C3C(=O)N2CCC(C)C

DOS

IR

Vibrations