Geometry & MOs

Info

ID:

334795

PubChem CID:

127253470

Reduced:

N2O7C27H28 (1)

Stoich.:

A2B7C27D28 (1)

Weight, g/mol:

728.353363

ΔHf, kcal/mol:

-203.05

Dipole, Da:

5.82

IP(EA), eV:

 -8.0(-0.92)

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-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-3-methylpentanamide

Drug info:

PubChemData

Smile

CC1=CC(=O)C(=C(O1)C(CC(=O)NCCN2C=CC3=C2C=CC(=C3)OC)C4=CC(=C(C=C4)O)OC)O

DOS

IR

Vibrations