Geometry & MOs

Info

ID:	432001
PubChem CID:	135172129
Reduced:	O4N5C23H33 (1)
Stoich.:	A4B5C23D33 (1)
Weight, g/mol:	444.248504
ΔH_f, kcal/mol:	-147.48
Dipole, Da:	4.34
IP(EA), eV:	-8.95(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[3-[(5-carbamoyl-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=NC=C(N3)C(=O)N

DOS

IR

Vibrations