Geometry & MOs

Info

ID:	185677
PubChem CID:	77329726
Reduced:	ON6C27H34 (1)
Stoich.:	AB6C27D34 (1)
Weight, g/mol:	261.116507
ΔH_f, kcal/mol:	50.55
Dipole, Da:	9.13
IP(EA), eV:	-8.96(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-fluoroanilino)-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

CC(CO)(C1=CC=CC=C1)NC2CCNCC2CCCC3=CNC4=C3C=C(C=C4)N5C=NN=C5

DOS

IR

Vibrations