Geometry & MOs

Info

ID:	36071
PubChem CID:	7980726
Reduced:	N2O3C21H22 (1)
Stoich.:	A2B3C21D22 (1)
Weight, g/mol:	376.088164
ΔH_f, kcal/mol:	-80.04
Dipole, Da:	7.91
IP(EA), eV:	-9.49(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] naphthalene-2-carboxylate

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1(CCCCC1)C#N)OC(=O)C2=CC3=CC=CC=C3C=C2

DOS

IR

Vibrations