Geometry & MOs

Info

ID:

424596

PubChem CID:

135123262

Reduced:

ClSN3O3H16C17 (1)

Stoich.:

ABC3D3E16F17 (1)

Weight, g/mol:

519.32094

ΔHf, kcal/mol:

-72.87

Dipole, Da:

1.94

IP(EA), eV:

 -9.08(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3R)-3-[3-[[(6S)-6-ethyl-5,6,7,9-tetrahydropyrido[2,3-c]azepin-8-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoate

Drug info:

PubChemData

Smile

C1CCC2(C1)C3=C(C=CC(=C3)NS(=O)(=O)C4=CN=C(C=C4)Cl)NC2=O

DOS

IR

Vibrations