Geometry & MOs

Info

ID:	435381
PubChem CID:	135191340
Reduced:	ON3C13H25 (1)
Stoich.:	AB3C13D25 (1)
Weight, g/mol:	397.14134
ΔH_f, kcal/mol:	-49.54
Dipole, Da:	1.83
IP(EA), eV:	-8.71(0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3aS,6aR)-5-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoropyrimidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1=NNC2C1CN(CCC2)C(CC(C)C)O

DOS

IR

Vibrations