Geometry & MOs

Info

ID:

224131

PubChem CID:

85338556

Reduced:

SCl2N3O6H31C34 (1)

Stoich.:

AB2C3D6E31F34 (1)

Weight, g/mol:

680.250059

ΔHf, kcal/mol:

-161.61

Dipole, Da:

5.78

IP(EA), eV:

 -8.32(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylphenyl]propanoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CCNC(=O)CC2C(=O)N(C(S2)C3=CC(=CC=C3)OC4=CC(=CC(=C4)Cl)Cl)C5=CC=CC(=C5)C(=O)N)OC

DOS

IR

Vibrations