Geometry & MOs

Info

ID:

334969

PubChem CID:

127253775

Reduced:

NOC6H8 (6)

Stoich.:

ABC6D8 (6)

Weight, g/mol:

564.269633

ΔHf, kcal/mol:

-126.38

Dipole, Da:

10.47

IP(EA), eV:

 -8.34(-0.91)

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-(1H-1,2,4-triazol-5-yl)pentanamide

Drug info:

PubChemData

Smile

CC[C@@H](C)[C@@H](C(=O)NC1=NNC(=N1)CCC2CCCC2)NC3=CC=C4C(=CC3=O)[C@H](CCC5=CC(=C(C(=C54)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations