Geometry & MOs

Info

ID:

187067

PubChem CID:

77527833

Reduced:

SN4O5C29H31 (1)

Stoich.:

AB4C5D29E31 (1)

Weight, g/mol:

660.434967

ΔHf, kcal/mol:

-68.51

Dipole, Da:

4.69

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.235800

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[4-[[5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]phenyl]acetate

Drug info:

PubChemData

Smile

CCNC(=O)C1=CC=CC2=C1C=C(C=C2)C#CC3=CC=C(C=C3)N4CCN(CC4)N(C(C)CC(=O)O)S(=O)[O-]

DOS

IR

Vibrations