Geometry & MOs

Info

ID:	431638
PubChem CID:	135171734
Reduced:	O3N5C24H37 (1)
Stoich.:	A3B5C24D37 (1)
Weight, g/mol:	441.27399
ΔH_f, kcal/mol:	-103.42
Dipole, Da:	5.46
IP(EA), eV:	-8.44(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

C[C@H](CC(=O)O)C1=CC(=C(C=C1)N(CC(C)C)C2CCOCC2)NC3=NNC(=N3)C(C)C

DOS

IR

Vibrations