Geometry & MOs

Info

ID:

426272

PubChem CID:

135143075

Reduced:

N6C13H18 (1)

Stoich.:

A6B13C18 (1)

Weight, g/mol:

593.153339

ΔHf, kcal/mol:

125.26

Dipole, Da:

5.6

IP(EA), eV:

 -7.64(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[5-chloro-4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]thiophen-2-yl]propanoic acid

Drug info:

PubChemData

Smile

CC1=C2C(=CN(NC=C1)C)N=C(N2C)/C(=C/N)/C=N

DOS

IR

Vibrations