Geometry & MOs

Info

ID:	290469
PubChem CID:	104600336
Reduced:	BrN2O2F3H8C12 (1)
Stoich.:	AB2C2D3E8F12 (1)
Weight, g/mol:	240.140868
ΔH_f, kcal/mol:	-147.79
Dipole, Da:	3.03
IP(EA), eV:	-10.48(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-amine

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C(=O)NCC2=CC=NO2)C(F)(F)F)Br

DOS

IR

Vibrations