Geometry & MOs

Info

ID:

334941

PubChem CID:

127253747

Reduced:

NO2H13C14 (2)

Stoich.:

AB2C13D14 (2)

Weight, g/mol:

651.280532

ΔHf, kcal/mol:

-48.49

Dipole, Da:

2.76

IP(EA), eV:

 -8.38(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(5E)-5-indol-3-ylidene-1,2-dihydro-1,2,4-triazol-3-yl]butanamide

Drug info:

PubChemData

Smile

CN(C)C(CN1C2=C(C3=C(C1=O)C(=C(C=C3)OC)OC)C(=O)C4=CC=CC=C42)C5=CC=CC=C5

DOS

IR

Vibrations