Geometry & MOs

Info

ID:	130118
PubChem CID:	51074967
Reduced:	SO2N4C17H24 (1)
Stoich.:	AB2C4D17E24 (1)
Weight, g/mol:	346.160518
ΔH_f, kcal/mol:	-43.9
Dipole, Da:	11.15
IP(EA), eV:	-9.61(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3,4-difluorophenyl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)S(=O)(=O)NC(C)C2=NN=C3N2CCCCC3

DOS

IR

Vibrations