Geometry & MOs

Info

ID:

84057

PubChem CID:

49863921

Reduced:

SN2O5H26C30 (1)

Stoich.:

AB2C5D26E30 (1)

Weight, g/mol:

630.201142

ΔHf, kcal/mol:

-95.02

Dipole, Da:

10.4

IP(EA), eV:

 -9.14(-1.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1,1,1-trifluoro-N-[3-[[(3S,4R)-4-(hydroxymethyl)-2,2-dimethyl-6-[(7-methylquinolin-2-yl)methoxy]-3,4-dihydrochromen-3-yl]methyl]-4-methoxyphenyl]methanesulfonamide

Drug info:

PubChemData

Smile

C[C@@H](CC1=CC=C(C=C1)C(=O)O)NS(=O)(=O)C2=CC3=C(C=CC(=C3)OCC4=NC5=CC=CC=C5C=C4)C=C2

DOS

IR

Vibrations