Geometry & MOs

Info

ID:

334287

PubChem CID:

127252839

Reduced:

N2O2H11C13 (2)

Stoich.:

A2B2C11D13 (2)

Weight, g/mol:

670.311498

ΔHf, kcal/mol:

-80.99

Dipole, Da:

6.16

IP(EA), eV:

 -8.12(-0.83)

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

Drug info:

PubChemData

Smile

CC(=O)N1CC2=C(C1=O)C(C3=CN(C4=CC=CC(=C43)N2)C)C5=CC6=C(C=CC(=C6)OC)NC5=O

DOS

IR

Vibrations