Geometry & MOs

Info

ID:	271234
PubChem CID:	103649168
Reduced:	ClNOSC12H18 (1)
Stoich.:	ABCDE12F18 (1)
Weight, g/mol:	293.05276
ΔH_f, kcal/mol:	-41.08
Dipole, Da:	2.23
IP(EA), eV:	-8.76(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-bromophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Cl)CNCCSCCCO

DOS

IR

Vibrations