Geometry & MOs

Info

ID:

219211

PubChem CID:

85091709

Reduced:

N9O12C35H61 (1)

Stoich.:

A9B12C35D61 (1)

Weight, g/mol:

799.254158

ΔHf, kcal/mol:

-597.98

Dipole, Da:

12.96

IP(EA), eV:

 -9.46(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[8-chloro-2-(4-methoxyphenyl)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;2-hydroxy-2-(2-oxopropyl)butanedioic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C1CCCN1

DOS

IR

Vibrations