Geometry & MOs

Info

ID:

379553

PubChem CID:

134444339

Reduced:

BrFO4N5H31C32 (1)

Stoich.:

ABC4D5E31F32 (1)

Weight, g/mol:

684.278877

ΔHf, kcal/mol:

-118.09

Dipole, Da:

2.64

IP(EA), eV:

 -8.92(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(2R)-3-[4-[(7-amino-6-oxoheptyl)carbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

Drug info:

PubChemData

Smile

CCC1=C(C(=C(C=C1)Br)C2=CC(=O)N(N=C2)[C@H]3CCC[C@H](C(=O)NC4=C(C=CC(=C4)NC(=O)OC)C5=CC3=NC=C5)C)F

DOS

IR

Vibrations