Geometry & MOs

Info

ID:

441763

PubChem CID:

135243669

Reduced:

SO3N5C17H21 (1)

Stoich.:

AB3C5D17E21 (1)

Weight, g/mol:

590.140212

ΔHf, kcal/mol:

-51.06

Dipole, Da:

2.84

IP(EA), eV:

 -9.07(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[9-(1-hydroxy-2-methoxy-2-oxoethyl)-3-oxa-6-azatricyclo[5.3.0.01,5]decan-6-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CC(=O)N1CC2CC1CN2CC3=C(CN=C(N3)C4=NC=CS4)C(=O)OC

DOS

IR

Vibrations