Geometry & MOs

Info

ID:	35416
PubChem CID:	7979828
Reduced:	ClNF2O5H12C16 (1)
Stoich.:	ABC2D5E12F16 (1)
Weight, g/mol:	377.109707
ΔH_f, kcal/mol:	-187.21
Dipole, Da:	2.87
IP(EA), eV:	-9.77(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)C1=CC=C(C=C1)OC(F)F)OC2=C(C=C(C=C2)Cl)[N+](=O)[O-]

DOS

IR

Vibrations