Geometry & MOs

Info

ID:

224145

PubChem CID:

85338725

Reduced:

Cl2F3S3O6N7H21C25 (1)

Stoich.:

A2B3C3D6E7F21G25 (1)

Weight, g/mol:

667.238593

ΔHf, kcal/mol:

-258.31

Dipole, Da:

5.95

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.826761

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid

Drug info:

PubChemData

Smile

C1C(=C(N2C(S1)C(C2=O)NC(=O)CSC3=C(C=CC(=C3)Cl)Cl)C(=O)O)C=CCSC4=NC(=CC5=[N+]4NC=N5)N.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations