Geometry & MOs

Info

ID:

219188

PubChem CID:

85091342

Reduced:

ClSN2O4C40H45 (1)

Stoich.:

ABC2D4E40F45 (1)

Weight, g/mol:

693.333355

ΔHf, kcal/mol:

80.98

Dipole, Da:

12.25

IP(EA), eV:

 -7.94(-2.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CCN1C2=CC=CC=C2C(C1=CC=C3CCCC(=C3SC4=CC=CC=C4)C=CC5=[N+](C6=CC=CC=C6C5(C)C)CC)(C)C.[O-]Cl(=O)(=O)=O

DOS

IR

Vibrations