Geometry & MOs

Info

ID:

301815

PubChem CID:

123096753

Reduced:

SN5O7C27H27 (1)

Stoich.:

AB5C7D27E27 (1)

Weight, g/mol:

559.21007

ΔHf, kcal/mol:

-42.53

Dipole, Da:

14.45

IP(EA), eV:

 -9.07(-1.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

propan-2-yl 5-[[4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

Drug info:

PubChemData

Smile

CC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)OC)OCC3=CC=CC=C3)[N+](=O)[O-])SCC4=CC=C(O4)C(=O)OC(C)C

DOS

IR

Vibrations