Geometry & MOs

Info

ID:

233393

PubChem CID:

89854993

Reduced:

N5O5C16H34 (1)

Stoich.:

A5B5C16D34 (1)

Weight, g/mol:

513.243456

ΔHf, kcal/mol:

-197.65

Dipole, Da:

1.82

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.753182

Charge, e:

 0

Chem-info

IUPAC name:

2-[1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]tetrazol-5-yl]sulfanylethanol

Drug info:

PubChemData

Smile

CC(COC(=O)[C@H](CCCN=C(N)N)N)OC(CC(=O)O)C[N+](C)(C)C

DOS

IR

Vibrations