Geometry & MOs

Info

ID:

425540

PubChem CID:

135126658

Reduced:

O3N4C35H38 (1)

Stoich.:

A3B4C35D38 (1)

Weight, g/mol:

713.310787

ΔHf, kcal/mol:

-12.54

Dipole, Da:

2.15

IP(EA), eV:

 -8.34(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[5-[[(3S)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]tetrazol-1-yl]acetic acid

Drug info:

PubChemData

Smile

CC1=C(N(N=C1)C2=CC=CC=C2)C3=CC4=C(C(=C3)OC5CCN(CC5)C)N(C(=O)C46CCC6)CC7=CC=C(C=C7)OC

DOS

IR

Vibrations