Geometry & MOs

Info

ID:

334880

PubChem CID:

127253686

Reduced:

N3O4C27H27 (1)

Stoich.:

A3B4C27D27 (1)

Weight, g/mol:

642.280198

ΔHf, kcal/mol:

-75.74

Dipole, Da:

5.08

IP(EA), eV:

 -8.06(-0.61)

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-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]propanamide

Drug info:

PubChemData

Smile

CC(=C)COC1=C(C=C(C=C1)C2C3=CN(C4=CC=CC(=C43)NC5=C2C(=O)N(C5)C(=O)C)C)OC

DOS

IR

Vibrations