Geometry & MOs

Info

ID:

315531

PubChem CID:

126627440

Reduced:

FSO3N4H25C31 (1)

Stoich.:

ABC3D4E25F31 (1)

Weight, g/mol:

581.325357

ΔHf, kcal/mol:

-36.87

Dipole, Da:

7.44

IP(EA), eV:

 -8.11(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-(4,17,23,28-tetramethyl-21,27-dioxa-1,6,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,7,9(34),10,12,14(33),15(20),16,18-decaen-3-yl)acetate

Drug info:

PubChemData

Smile

CC1=CN2C(=CC(=N2)C3NC=C(S3)CC4=CC=C(C=C4)F)C(=C1CC(=O)O)C5=C6C7=C(C=C5)OCCC7=CC=N6

DOS

IR

Vibrations