Geometry & MOs

Info

ID:	125201
PubChem CID:	50914783
Reduced:	ClN3O3C25H26 (1)
Stoich.:	AB3C3D25E26 (1)
Weight, g/mol:	407.151984
ΔH_f, kcal/mol:	-98.08
Dipole, Da:	1.23
IP(EA), eV:	-9.39(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,9S,10S)-5-(difluoromethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

C1CCC(C1)CC(=O)N2CCN3C(C2)C(=O)NC4=C(C3=O)C=C(C=C4)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations