Geometry & MOs

Info

ID:

334520

PubChem CID:

127253195

Reduced:

O3N5C19H21 (1)

Stoich.:

A3B5C19D21 (1)

Weight, g/mol:

620.332233

ΔHf, kcal/mol:

-67.54

Dipole, Da:

5.74

IP(EA), eV:

 -8.96(-1.19)

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-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]pentanamide

Drug info:

PubChemData

Smile

C1[C@@H]2CN(C[C@H]1C3=CC=CC(=O)N3C2)C(=O)CCNC(=O)C4=NC=CN=C4

DOS

IR

Vibrations