Geometry & MOs

Info

ID:

334087

PubChem CID:

127252639

Reduced:

N5O7C22H27 (1)

Stoich.:

A5B7C22D27 (1)

Weight, g/mol:

728.287986

ΔHf, kcal/mol:

-189.81

Dipole, Da:

5.7

IP(EA), eV:

 -8.78(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 2-[[(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=O)C(=C(O1)C(CC(=O)NCCNC2=NC=NN2COC)C3=CC(=C(C=C3)O)OC)O

DOS

IR

Vibrations