Geometry & MOs

Info

ID:	374378
PubChem CID:	131327670
Reduced:	ClNSH4O4C9 (1)
Stoich.:	ABCD4E4F9 (1)
Weight, g/mol:	300.94083
ΔH_f, kcal/mol:	-51.91
Dipole, Da:	2.84
IP(EA), eV:	-9.85(-2.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(bromomethyl)-2-nitro-1-benzothiophen-6-yl]methanol

Drug info:

PubChemData

Smile

C1=CC2=C(C=C(S2)[N+](=O)[O-])C(=C1C(=O)O)Cl

DOS

IR

Vibrations