Geometry & MOs

Info

ID:

335058

PubChem CID:

127253864

Reduced:

ClN3O3H18C21 (1)

Stoich.:

AB3C3D18E21 (1)

Weight, g/mol:

600.269633

ΔHf, kcal/mol:

-75.82

Dipole, Da:

7.66

IP(EA), eV:

 -8.45(-1.12)

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-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide

Drug info:

PubChemData

Smile

C1[C@@H]2CN(C[C@H]1C3=CC=CC(=O)N3C2)C(=O)C4=CNC5=C(C4=O)C=CC(=C5)Cl

DOS

IR

Vibrations