Geometry & MOs

Info

ID:	160830
PubChem CID:	57389919
Reduced:	SN2O3C20H24 (1)
Stoich.:	AB2C3D20E24 (1)
Weight, g/mol:	500.203525
ΔH_f, kcal/mol:	-67.06
Dipole, Da:	2.16
IP(EA), eV:	-8.81(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[6-[3-methyl-1-[[6-[4-(trifluoromethyl)phenyl]pyridin-3-yl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=C[C@H](C3=C2C(=NO3)C)CC(=O)N)C4CCOCC4)C

DOS

IR

Vibrations