Geometry & MOs

Info

ID:

334081

PubChem CID:

127252633

Reduced:

N5O6H21C23 (1)

Stoich.:

A5B6C21D23 (1)

Weight, g/mol:

618.316583

ΔHf, kcal/mol:

-111.37

Dipole, Da:

2.67

IP(EA), eV:

 -8.96(-1.06)

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]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-methylpentanamide

Drug info:

PubChemData

Smile

CC1=NOC(=N1)CNC(=O)CN2C3C4=C(C(=C(C=C4)OC)OC)C(=O)N3C5=CC=CC=C5C2=O

DOS

IR

Vibrations