Geometry & MOs

Info

ID:	52896
PubChem CID:	14709158
Reduced:	FeNO2S3H25C30 (1)
Stoich.:	ABC2D3E25F30 (1)
Weight, g/mol:	172.063663
ΔH_f, kcal/mol:	143.56
Dipole, Da:	4.76
IP(EA), eV:	-8.55(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-benzoylaziridine-2-carbonitrile

Drug info:

PubChemData

Smile

[CH-]1C=CC=C1.C1=CC=C(C=C1)SC(SC2=CC=CC=C2)(SC3=CC=CC=C3)[C@H]4/C(=[N+](\[O-])/[O-])/C=CC=C4.[Fe]

DOS

IR

Vibrations