Geometry & MOs

Info

ID:

179921

PubChem CID:

76555674

Reduced:

NaS2N7O24C72H114 (1)

Stoich.:

AB2C7D24E72F114 (1)

Weight, g/mol:

501.092932

ΔHf, kcal/mol:

-986.13

Dipole, Da:

7.09

IP(EA), eV:

 -7.7(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazol-4-yl]phenyl]carbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Drug info:

PubChemData

Smile

CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O.CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3[N-]2)OCCCOC.CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C.O.O.O.[Na+]

DOS

IR

Vibrations