Geometry & MOs

Info

ID:

334577

PubChem CID:

127253252

Reduced:

N3O7C24H29 (1)

Stoich.:

A3B7C24D29 (1)

Weight, g/mol:

681.316249

ΔHf, kcal/mol:

-231.28

Dipole, Da:

1.62

IP(EA), eV:

 -8.57(-0.31)

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-[3-(1-methylimidazole-2-carbonyl)phenyl]pentanamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=O)N1CCC2=CN=CN2)C(CC(=O)OC)C3=C(C(=C(C=C3)OC)OC)OC)O

DOS

IR

Vibrations