Geometry & MOs

Info

ID:

334265

PubChem CID:

127252817

Reduced:

N3O6C26H27 (1)

Stoich.:

A3B6C26D27 (1)

Weight, g/mol:

549.258734

ΔHf, kcal/mol:

-165.81

Dipole, Da:

1.06

IP(EA), eV:

 -8.7(-0.59)

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]-3-methyl-N-(1H-pyrazol-4-yl)butanamide

Drug info:

PubChemData

Smile

CC1=CC(=O)C(=C(O1)C(CC(=O)N[C@@H](C)C2=NC3=CC=CC=C3N2C)C4=CC(=C(C=C4)O)OC)O

DOS

IR

Vibrations