Geometry & MOs

Info

ID:	125189
PubChem CID:	50914196
Reduced:	N2O3F6C25H26 (1)
Stoich.:	A2B3C6D25E26 (1)
Weight, g/mol:	402.191898
ΔH_f, kcal/mol:	-413.67
Dipole, Da:	13.99
IP(EA), eV:	-8.59(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,9S,10S)-5-[4-(trifluoromethyl)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

Drug info:

PubChemData

Smile

C1CC[C@]23CCN[C@H]([C@H]2C1)CC4=CC(=C(C=C34)O)NC5=CC=C(C=C5)C(F)(F)F.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations