Geometry & MOs

Info

ID:	380758
PubChem CID:	134971301
Reduced:	NSO5C24H29 (1)
Stoich.:	ABC5D24E29 (1)
Weight, g/mol:	327.183444
ΔH_f, kcal/mol:	-159.72
Dipole, Da:	4.67
IP(EA), eV:	-8.2(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[[1-[2-(3-methylphenyl)ethynyl]cyclohexyl]amino]-3-oxopropanoate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C(N(C1=O)CCC2=CC(=C(C=C2)OC)OC)(C)C)CC3=CC=CS3

DOS

IR

Vibrations