Geometry & MOs

Info

ID:	232726
PubChem CID:	87576821
Reduced:	PN7O10C48H64 (1)
Stoich.:	AB7C10D48E64 (1)
Weight, g/mol:	274.068867
ΔH_f, kcal/mol:	-456.94
Dipole, Da:	1.88
IP(EA), eV:	-9.11(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1-acetyloxy-1-oxopent-4-en-2-yl)-2-hydroxybutanedioic acid

Drug info:

Smile

CC(C)(C)[C@@H](C(=O)N[C@H](CC1=CC=C(C=C1)C2=CC=CC=N2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)C)N4CCN(C4=O)CC5=NC(=CC=C5)C(C)(C)O)OP(=O)(O)O)NC(=O)O

DOS

IR

Vibrations