Geometry & MOs

Info

ID:	438808
PubChem CID:	135228565
Reduced:	NSC13H27 (1)
Stoich.:	ABC13D27 (1)
Weight, g/mol:	441.079962
ΔH_f, kcal/mol:	-50.24
Dipole, Da:	2.35
IP(EA), eV:	-8.34(1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(1,3-benzodioxol-5-ylmethyl)pyrrol-3-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

Drug info:

PubChemData

Smile

CC(C)C1CSC(C(N1)C(C)C)C(C)C

DOS

IR

Vibrations