Geometry & MOs

Info

ID:

392102

PubChem CID:

135012958

Reduced:

NO2C13H13 (1)

Stoich.:

AB2C13D13 (1)

Weight, g/mol:

608.244389

ΔHf, kcal/mol:

-13.17

Dipole, Da:

0.87

IP(EA), eV:

 -9.2(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aS,4R,5S,6R,7S,7aS)-4-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-phenylmethoxy-6-(phenylsulfanylmethyl)-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde

Drug info:

PubChemData

Smile

CC(/C=C\C1=CC=CO1)(C2=CC=CC=N2)O

DOS

IR

Vibrations