Geometry & MOs

Info

ID:

299650

PubChem CID:

117688281

Reduced:

O2N4C7H13 (1)

Stoich.:

A2B4C7D13 (1)

Weight, g/mol:

537.275133

ΔHf, kcal/mol:

-33.8

Dipole, Da:

5.6

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.791063

Charge, e:

 0

Chem-info

IUPAC name:

4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(1S,3R,4R)-4-[[(2S)-2-hydroxypropanoyl]amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1C[C@H](C[C@@H]1NC(=O)O)N=[N+]=N

DOS

IR

Vibrations