Geometry & MOs

Info

ID:

334108

PubChem CID:

127252660

Reduced:

O6N7C41H53 (1)

Stoich.:

A6B7C41D53 (1)

Weight, g/mol:

599.274384

ΔHf, kcal/mol:

-144.08

Dipole, Da:

6.41

IP(EA), eV:

 -8.36(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1H-benzimidazol-2-ylmethyl)butanamide

Drug info:

PubChemData

Smile

CC[C@@H](C)[C@@H](C(=O)NC1=CC2=C(C=C1)N(C(=N2)CN3CCN(CC3)C)C)NC4=CC=C5C(=CC4=O)[C@H](CCC6=CC(=C(C(=C65)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations