Geometry & MOs

Info

ID:	182140
PubChem CID:	76852210
Reduced:	F3N4C18H19 (1)
Stoich.:	A3B4C18D19 (1)
Weight, g/mol:	427.149183
ΔH_f, kcal/mol:	-90.04
Dipole, Da:	5.8
IP(EA), eV:	-8.92(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[4-[2-(2-amino-4-oxo-1,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

CC1=NN2C(=C1)N=C(C(=C2N)C3=CC=C(C=C3)C(C)(C)C)C(F)(F)F

DOS

IR

Vibrations