Geometry & MOs

Info

ID:

334268

PubChem CID:

127252820

Reduced:

N3O6H27C31 (1)

Stoich.:

A3B6C27D31 (1)

Weight, g/mol:

745.224006

ΔHf, kcal/mol:

-144.59

Dipole, Da:

6.39

IP(EA), eV:

 -8.48(-1.42)

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]-4-methylsulfanyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide

Drug info:

PubChemData

Smile

COC1=C(C2=C(C=C1)C3=C(C4=CC=CC=C4C3=O)N(C2=O)CC(=O)N5C[C@H]6C[C@@H](C5)C7=CC=CC(=O)N7C6)OC

DOS

IR

Vibrations