Geometry & MOs

Info

ID:	285221
PubChem CID:	104098699
Reduced:	BrNO2C13H18 (1)
Stoich.:	ABC2D13E18 (1)
Weight, g/mol:	276.093249
ΔH_f, kcal/mol:	-92.31
Dipole, Da:	1.74
IP(EA), eV:	-8.98(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-1-(3-methylphenyl)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)Br)NC(=O)CCC(C)OC

DOS

IR

Vibrations