Geometry & MOs

Info

ID:	47046
PubChem CID:	10529154
Reduced:	OH19C28 (1)
Stoich.:	AB19C28 (1)
Weight, g/mol:	492.212118
ΔH_f, kcal/mol:	113.44
Dipole, Da:	3.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.227308
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[4-[1-(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)pent-4-en-2-yl]benzoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=C(C3=CC=CC=C32)C4=CC=CC=C4)C(=O)[C]5[CH][CH][CH][CH]5

DOS

IR

Vibrations