Geometry & MOs

Info

ID:

125186

PubChem CID:

50914116

Reduced:

SN6F10O11C45H54 (1)

Stoich.:

AB6C10D11E45F54 (1)

Weight, g/mol:

848.355432

ΔHf, kcal/mol:

-924.18

Dipole, Da:

6.41

IP(EA), eV:

 -8.83(-1.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[2-fluoro-4-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2,2,2-trifluoroethyl)propanamide

Drug info:

PubChemData

Smile

CC(C)C1=NC(=CS1)C(=O)N2CCOC3(C2)CCN(CC3)CC4=CC(=C(C=C4)CCOCCC(=O)N(CCNCCC5=C6C(=C(C=C5)O)NC(=O)CO6)CC(F)(F)F)F.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations