Geometry & MOs

Info

ID:

59634

PubChem CID:

24891031

Reduced:

SN15O16C46H79 (1)

Stoich.:

AB15C16D46E79 (1)

Weight, g/mol:

482.17879

ΔHf, kcal/mol:

-753.69

Dipole, Da:

7.15

IP(EA), eV:

 -9.44(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[4-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)N

DOS

IR

Vibrations