Geometry & MOs

Info

ID:	159999
PubChem CID:	57304360
Reduced:	S2N7C10H15 (1)
Stoich.:	A2B7C10D15 (1)
Weight, g/mol:	571.151745
ΔH_f, kcal/mol:	103.12
Dipole, Da:	7.66
IP(EA), eV:	-9.16(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

Drug info:

PubChemData

Smile

CN=C(N)NC(C1=CSC=N1)SCCC(=NC#N)N

DOS

IR

Vibrations