Geometry & MOs

Info

ID:

333973

PubChem CID:

127252525

Reduced:

ClSN5O7C38H40 (1)

Stoich.:

ABC5D7E38F40 (1)

Weight, g/mol:

633.305015

ΔHf, kcal/mol:

-178.86

Dipole, Da:

9.78

IP(EA), eV:

 -8.57(-0.87)

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-[2-(3,4-dimethoxyphenyl)ethyl]butanamide

Drug info:

PubChemData

Smile

CC[C@@H](C)[C@@H](C(=O)NC1=NC(=CS1)C2=C(C=C3C(=C2)CC(=O)N3)Cl)NC4=CC=C5C(=CC4=O)[C@H](CCC6=CC(=C(C(=C65)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations