Geometry & MOs

Info

ID:

190531

PubChem CID:

78016422

Reduced:

SO3N7C28H29 (1)

Stoich.:

AB3C7D28E29 (1)

Weight, g/mol:

577.311163

ΔHf, kcal/mol:

10.54

Dipole, Da:

1.39

IP(EA), eV:

 -8.51(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[carboxymethyl-[2-[carboxymethyl(propyl)amino]-3-[4-[[4-(methylamino)-4-oxobut-2-enoyl]amino]phenyl]propyl]amino]ethyl-propylamino]acetic acid

Drug info:

PubChemData

Smile

CC1=C(SC2=C1N=C(N=C2N3CCOCC3)C4=CN=C5C(=C4)C=CN5)C6=CC=CC(=C6)CN(C(=O)C(C)O)N

DOS

IR

Vibrations