Geometry & MOs

Info

ID:

186353

PubChem CID:

77423988

Reduced:

ClSO3N5H28C31 (1)

Stoich.:

ABC3D5E28F31 (1)

Weight, g/mol:

553.178376

ΔHf, kcal/mol:

5.88

Dipole, Da:

3.22

IP(EA), eV:

 -9.19(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4-[4-[[6-amino-3,5-dicyano-4-[4-(3-hydroxybutyl)phenyl]pyridin-2-yl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C2=NC(=CO2)CSC3=C(C(=C(C(=N3)N)C#N)C4=CC=C(C=C4)CCC5COC(O5)(C)C)C#N)Cl

DOS

IR

Vibrations