Geometry & MOs

Info

ID:

334166

PubChem CID:

127252718

Reduced:

ClNBr2O6H18C22 (1)

Stoich.:

ABC2D6E18F22 (1)

Weight, g/mol:

563.274384

ΔHf, kcal/mol:

-172.36

Dipole, Da:

5.9

IP(EA), eV:

 -8.89(-0.93)

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-(1H-pyrazol-5-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=CC(=C(C(=C4)Br)O)Br

DOS

IR

Vibrations