Geometry & MOs

Info

ID:

334805

PubChem CID:

127253480

Reduced:

NO7H23C26 (1)

Stoich.:

AB7C23D26 (1)

Weight, g/mol:

641.321334

ΔHf, kcal/mol:

-174.05

Dipole, Da:

3.6

IP(EA), eV:

 -8.36(-1.57)

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]-N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]propanamide

Drug info:

PubChemData

Smile

COC1=C(C2=C(C=C1)C3=C(C4=CC=CC=C4C3=O)N(C2=O)CC(COCC5=CC=CO5)O)OC

DOS

IR

Vibrations