Geometry & MOs

Info

ID:

335036

PubChem CID:

127253842

Reduced:

Cl2N3O7H23C26 (1)

Stoich.:

A2B3C7D23E26 (1)

Weight, g/mol:

577.290034

ΔHf, kcal/mol:

-219.87

Dipole, Da:

7.72

IP(EA), eV:

 -8.89(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NC4=C(C=CC(=C4)C(=O)N5CCNC5=O)Cl

DOS

IR

Vibrations