Geometry & MOs

Info

ID:	160855
PubChem CID:	57389996
Reduced:	Cl2O2N3H15C20 (1)
Stoich.:	A2B2C3D15E20 (1)
Weight, g/mol:	487.183124
ΔH_f, kcal/mol:	18.93
Dipole, Da:	2.58
IP(EA), eV:	-9.47(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[6-[1-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CC1=NOC2=C1C3=C(C(=CC=C3)Cl)C(=N[C@H]2CC(=O)N)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations