Geometry & MOs

Info

ID:

426270

PubChem CID:

135143057

Reduced:

N5H47C58 (1)

Stoich.:

A5B47C58 (1)

Weight, g/mol:

616.15809

ΔHf, kcal/mol:

269.08

Dipole, Da:

5.14

IP(EA), eV:

 -8.1(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[5-chloro-4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

C1CCC(=CC1)C2N=C(NC(=N2)C3=CC=CC(=C3)C4=CC=CC(=C4)C5=CC=C(C=C5)C6NC7=CCCC8=C7N6C9=CC=CC=C9C1=CC=CC=C81)C1=CC=C(C=C1)C1=CC=CC=C1

DOS

IR

Vibrations