Geometry & MOs

Info

ID:	37208
PubChem CID:	8018257
Reduced:	NO2H13C16 (1)
Stoich.:	AB2C13D16 (1)
Weight, g/mol:	411.04444
ΔH_f, kcal/mol:	-9.32
Dipole, Da:	3.67
IP(EA), eV:	-9.78(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate

Drug info:

PubChemData

Smile

C[C@H](C1=CC=CC=C1)OC(=O)C2=CC=C(C=C2)C#N

DOS

IR

Vibrations