Geometry & MOs

Info

ID:	148379
PubChem CID:	53788041
Reduced:	N2P2O11C44H89 (1)
Stoich.:	A2B2C11D44E89 (1)
Weight, g/mol:	272.023119
ΔH_f, kcal/mol:	-718.65
Dipole, Da:	16.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757488
Charge, e:	0

Chem-info

IUPAC name:

2-cyano-3-oxo-N-(2,4,6-trifluorophenyl)butanethioamide

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)OP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

DOS

IR

Vibrations