Geometry & MOs

Info

ID:	181496
PubChem CID:	76750952
Reduced:	N2O2C12H15 (2)
Stoich.:	A2B2C12D15 (2)
Weight, g/mol:	429.162389
ΔH_f, kcal/mol:	-124.59
Dipole, Da:	2.47
IP(EA), eV:	-8.56(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-4-[4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]piperidin-1-yl]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1C2CCN(CC2)C(=O)C(C)(C3=CC=CC=C3)O)OC)C(=O)N=C(N)N

DOS

IR

Vibrations