Geometry & MOs

Info

ID:

334980

PubChem CID:

127253786

Reduced:

ClN4O8H29C34 (1)

Stoich.:

AB4C8D29E34 (1)

Weight, g/mol:

640.300933

ΔHf, kcal/mol:

-241.58

Dipole, Da:

5.7

IP(EA), eV:

 -8.66(-0.78)

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-(5-phenyl-1H-1,2,4-triazol-3-yl)pentanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC2=C(C(C3=C(N2)N(C(=O)N(C3=O)C)C)C4=CC5=C6C(=CC=C5)CCN6C4=O)C(=O)[C@]17C(=O)C8=C(O7)C(=C(C=C8OC)OC)Cl

DOS

IR

Vibrations