Geometry & MOs

Info

ID:

81837

PubChem CID:

49855235

Reduced:

FS2N5O11C58H74 (1)

Stoich.:

AB2C5D11E58F74 (1)

Weight, g/mol:

669.24549

ΔHf, kcal/mol:

-468.82

Dipole, Da:

8.72

IP(EA), eV:

 -8.9(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

Drug info:

PubChemData

Smile

CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C.CC(C)C1=NC(=CS1)C(=O)N2CCOC3(C2)CCN(CC3)CC4=CC(=C(C=C4)F)CCNC[C@@H](C5=C6C(=C(C=C5)O)NC(=O)S6)O

DOS

IR

Vibrations