Geometry & MOs

Info

ID:

334486

PubChem CID:

127253161

Reduced:

ClN3O5C27H28 (1)

Stoich.:

AB3C5D27E28 (1)

Weight, g/mol:

495.236936

ΔHf, kcal/mol:

-134.37

Dipole, Da:

7.13

IP(EA), eV:

 -8.88(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cyclopropylpropanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)N[C@H](C4=NC5=CC=CC=C5N4)C(C)C

DOS

IR

Vibrations