Geometry & MOs

Info

ID:

310230

PubChem CID:

126577057

Reduced:

SN2O2C12H16 (2)

Stoich.:

AB2C2D12E16 (2)

Weight, g/mol:

697.169862

ΔHf, kcal/mol:

-150.96

Dipole, Da:

2.95

IP(EA), eV:

 -8.75(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-[[6-(2-nitrophenyl)sulfonyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NCC3=C(SC4=C3CCNC4)N5CCOCC5

DOS

IR

Vibrations