Geometry & MOs

Info

ID:

309517

PubChem CID:

126546798

Reduced:

ClSN12O12C61H63 (1)

Stoich.:

ABC12D12E61F63 (1)

Weight, g/mol:

385.247775

ΔHf, kcal/mol:

-365.46

Dipole, Da:

4.18

IP(EA), eV:

 -8.27(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperidin-4-ylpropan-1-one

Drug info:

PubChemData

Smile

CC1=CSC2=C(C=C3C(=C12)[C@H](CN3C(=O)C4=CC5=C(N4)C=CC(=C5)NC(=O)C6=CC7=CC=CC=C7N6)CCl)OC(=O)N8CCN(CC8)C(=O)OCC9=CC=C(C=C9)NC(=O)[C@H](CCCNC(=O)N)NC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O

DOS

IR

Vibrations