Geometry & MOs

Info

ID:

299571

PubChem CID:

117687883

Reduced:

SN4F6O7C45H56 (1)

Stoich.:

AB4C6D7E45F56 (1)

Weight, g/mol:

822.311331

ΔHf, kcal/mol:

-582.17

Dipole, Da:

7.23

IP(EA), eV:

 -8.25(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-2-methylpropane-1,3-diol;dihydrochloride

Drug info:

PubChemData

Smile

CC1(C[C@@H](C2=C(C1)N=C(C(=C2C3CCC(CC3)(F)F)[C@H](C4=CC=C(C=C4)C(F)(F)F)F)C5CCN(CC5)C6=NC=C(C=N6)OCCC(C)(C)O)O)C.C1=CC=C(C=C1)S(=O)(=O)O.O

DOS

IR

Vibrations