Geometry & MOs

Info

ID:

180318

PubChem CID:

76615074

Reduced:

KCl2N3S3O4H16C19 (1)

Stoich.:

AB2C3D3E4F16G19 (1)

Weight, g/mol:

584.349363

ΔHf, kcal/mol:

-89.87

Dipole, Da:

8.26

IP(EA), eV:

 -6.68(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[5-[[amino(nitramido)methylidene]amino]-1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-1-oxopentan-2-yl]-2-methylbenzamide

Drug info:

PubChemData

Smile

CC(=NNC(=S)NC1=CC=C(C=C1)S(O)(O)[O-])C2=CSC(=C2O)C3=CC(=C(C=C3)Cl)Cl.[K+]

DOS

IR

Vibrations