Geometry & MOs

Info

ID:	44223
PubChem CID:	10502066
Reduced:	BrN2S2H17C19 (1)
Stoich.:	AB2C2D17E19 (1)
Weight, g/mol:	417.189986
ΔH_f, kcal/mol:	107.57
Dipole, Da:	4.23
IP(EA), eV:	-8.78(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(2S)-1-(5-amino-2-nitro-4-phenylmethoxyphenyl)-3-hydroxypropan-2-yl]carbamate

Drug info:

PubChemData

Smile

CS[C@]1([C@H](N(CS1)C2=CC=C(C=C2)Br)/C=C/C3=CC=CC=C3)C#N

DOS

IR

Vibrations