Geometry & MOs

Info

ID:

334845

PubChem CID:

127253651

Reduced:

SN3O7C21H29 (1)

Stoich.:

AB3C7D21E29 (1)

Weight, g/mol:

702.319954

ΔHf, kcal/mol:

-263.39

Dipole, Da:

1.79

IP(EA), eV:

 -8.84(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCS(=O)(=O)N1CCC(CC1)C(=O)NCC2=C3CCN(C(=O)C3=C(C4=C2OCO4)OC)C

DOS

IR

Vibrations