Geometry & MOs

Info

ID:	185800
PubChem CID:	77349292
Reduced:	SiO4C25H47 (1)
Stoich.:	AB4C25D47 (1)
Weight, g/mol:	507.175398
ΔH_f, kcal/mol:	-272.69
Dipole, Da:	3.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753950
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethynyl]benzoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

CCCCCCCCC(C=C(C1CCCC(C1)(CC(=O)O)O)O[Si](C)C)C(C)(C)C

DOS

IR

Vibrations