Geometry & MOs

Info

ID:

67514

PubChem CID:

46506619

Reduced:

SN3O4C20H25 (1)

Stoich.:

AB3C4D20E25 (1)

Weight, g/mol:

587.075169

ΔHf, kcal/mol:

-122.13

Dipole, Da:

3.28

IP(EA), eV:

 -8.36(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-[[11-acetyl-4-(3-chloro-4-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanylmethyl]-4-methoxybenzoate

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)NC(=O)CN2CCN(S2(=O)=O)CC3=CC=CC(=C3)C

DOS

IR

Vibrations