Geometry & MOs

Info

ID:	27724
PubChem CID:	823282
Reduced:	ClNSC14H20 (1)
Stoich.:	ABCD14E20 (1)
Weight, g/mol:	314.126657
ΔH_f, kcal/mol:	-2.03
Dipole, Da:	2.53
IP(EA), eV:	-8.8(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine

Drug info:

PubChemData

Smile

C[C@@H]1CCCN(C1)CCSC2=CC=C(C=C2)Cl

DOS

IR

Vibrations