Geometry & MOs

Info

ID:

146504

PubChem CID:

53698942

Reduced:

ClSO3N4C24H25 (1)

Stoich.:

ABC3D4E24F25 (1)

Weight, g/mol:

596.321

ΔHf, kcal/mol:

-76.54

Dipole, Da:

2.61

IP(EA), eV:

 -9.3(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)Cl)NC(=O)C2=CC3=C(C=C2)N=C(S3)NC(=O)NC4[C@@H]5CCC(C5)C4CO

DOS

IR

Vibrations