Geometry & MOs

Info

ID:

229684

PubChem CID:

87568442

Reduced:

SN4O8C29H36 (1)

Stoich.:

AB4C8D29E36 (1)

Weight, g/mol:

445.158389

ΔHf, kcal/mol:

-279.3

Dipole, Da:

13.62

IP(EA), eV:

 -8.89(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetate

Drug info:

PubChemData

Smile

CC(C)(C)[C@]1(C[C@@H](CCN1C(=O)O)NC(=O)C2=CC3=C(C=C2)OCCO3)C4=NC5=CC=CC=C5N4CCOS(=O)(=O)C

DOS

IR

Vibrations