Geometry & MOs

Info

ID:	231416
PubChem CID:	87573651
Reduced:	ClSN3O4H13C15 (1)
Stoich.:	ABC3D4E13F15 (1)
Weight, g/mol:	455.097349
ΔH_f, kcal/mol:	-80.64
Dipole, Da:	4.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.023195
Charge, e:	0

Chem-info

IUPAC name:

5-ethynyl-N-[(3S)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide

Drug info:

PubChemData

Smile

CCO/C(=C/1\C(=O)N(C2=CC=CC=[N+]2C1=O)CC3=CN=C(S3)Cl)/O

DOS

IR

Vibrations