Geometry & MOs

Info

ID:

424832

PubChem CID:

135124128

Reduced:

IN2O3H9C13 (1)

Stoich.:

AB2C3D9E13 (1)

Weight, g/mol:

636.30939

ΔHf, kcal/mol:

51.74

Dipole, Da:

0.85

IP(EA), eV:

 -8.15(-1.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-N-(2-ethoxyethyl)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N(C3=C([N+]2=O)C=CC(=C3)OCI)[O-]

DOS

IR

Vibrations