Geometry & MOs

Info

ID:

334076

PubChem CID:

127252628

Reduced:

ClSN3O5C27H28 (1)

Stoich.:

ABC3D5E27F28 (1)

Weight, g/mol:

669.316249

ΔHf, kcal/mol:

-121.11

Dipole, Da:

4.94

IP(EA), eV:

 -8.75(-0.48)

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-[2-(4-oxoquinazolin-3-yl)ethyl]pentanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)N[C@@H](CCSC)C4=NC5=CC=CC=C5N4

DOS

IR

Vibrations