Geometry & MOs

Info

ID:	314065
PubChem CID:	126620241
Reduced:	ClS2O5N11C54H68 (1)
Stoich.:	AB2C5D11E54F68 (1)
Weight, g/mol:	298.0965
ΔH_f, kcal/mol:	-105.89
Dipole, Da:	11.61
IP(EA), eV:	-8.42(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(5-ethyl-3-fluoropyridine-2-carbonyl)amino]pentanedioic acid

Drug info:

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)N4CCCN(CC4)C5CCN(CC5)CC(=O)N[C@H](C(=O)N6C[C@@H](C[C@H]6C(=O)N[C@@H](C)C7=CC=C(C=C7)C8=C(N=CS8)C)O)C(C)(C)C)C9=CC=C(C=C9)Cl)C

DOS

IR

Vibrations