Geometry & MOs

Info

ID:

193144

PubChem CID:

78349909

Reduced:

N12O15C51H70 (1)

Stoich.:

A12B15C51D70 (1)

Weight, g/mol:

439.171182

ΔHf, kcal/mol:

-668.09

Dipole, Da:

9.15

IP(EA), eV:

 -8.73(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-phenyl-2-(sulfanylmethyl)butanoyl]amino]-2-[5-(tetrazolidin-1-ylmethyl)thiolan-2-yl]acetic acid

Drug info:

PubChemData

Smile

CCCCC(C(=O)O)NC(=O)C(C(C)CC)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C2CCCN2C(=O)C(CC(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)N

DOS

IR

Vibrations