Geometry & MOs

Info

ID:	285128
PubChem CID:	104098280
Reduced:	O2S2N3C11H13 (1)
Stoich.:	A2B2C3D11E13 (1)
Weight, g/mol:	244.088164
ΔH_f, kcal/mol:	44.32
Dipole, Da:	6.17
IP(EA), eV:	-9.6(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-3-methyl-2-[(5-nitrothiophen-2-yl)methylamino]butan-1-ol

Drug info:

PubChemData

Smile

CC1=CN=C(S1)C(C)NCC2=CC=C(S2)[N+](=O)[O-]

DOS

IR

Vibrations