Geometry & MOs

Info

ID:

334429

PubChem CID:

127252981

Reduced:

N6O6C35H40 (1)

Stoich.:

A6B6C35D40 (1)

Weight, g/mol:

682.347883

ΔHf, kcal/mol:

-20.48

Dipole, Da:

6.71

IP(EA), eV:

 -8.64(-0.89)

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-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]pentanamide

Drug info:

PubChemData

Smile

CC[C@@H](C)[C@@H](C(=O)NC1=CC(=CC=C1)N2C=NN=C2)NC3=CC=C4C(=CC3=O)[C@H](CCC5=CC(=C(C(=C54)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations