Geometry & MOs

Info

ID:

334780

PubChem CID:

127253455

Reduced:

O2N6C25H34 (1)

Stoich.:

A2B6C25D34 (1)

Weight, g/mol:

687.399584

ΔHf, kcal/mol:

5.41

Dipole, Da:

6.77

IP(EA), eV:

 -8.44(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(7S)-10-[[(2S,3R)-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

Drug info:

PubChemData

Smile

COC1=NN2C(=NN=C2CCCC(=O)N3CCCC4=C[C@H]5CC(C43)CN6C5CCCC6)C=C1

DOS

IR

Vibrations