Geometry & MOs

Info

ID:

334458

PubChem CID:

127253010

Reduced:

N3O4H21C27 (1)

Stoich.:

A3B4C21D27 (1)

Weight, g/mol:

583.289365

ΔHf, kcal/mol:

-24.4

Dipole, Da:

3.67

IP(EA), eV:

 -8.22(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-[[(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]propanoate

Drug info:

PubChemData

Smile

COC1=C(C2=C(C=C1)C3=C(C4=CC=CC=C4C3=O)N(C2=O)CCC5=CN6C=CC=CC6=N5)OC

DOS

IR

Vibrations