Geometry & MOs

Info

ID:	228339
PubChem CID:	87564005
Reduced:	Cl2O2F3N3C25H29 (1)
Stoich.:	A2B2C3D3E25F29 (1)
Weight, g/mol:	312.963413
ΔH_f, kcal/mol:	-181.9
Dipole, Da:	4.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753048
Charge, e:	0

Chem-info

IUPAC name:

2-[5-(3-chlorophenyl)sulfanyl-4-nitrothiophen-2-yl]acetaldehyde

Drug info:

PubChemData

Smile

CN(C)CC[N+](C)([C@@H](CC1=CC=C(C=C1)C(F)(F)F)C(=O)N)C(=O)C2(CC2)C3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations