Geometry & MOs

Info

ID:

164116

PubChem CID:

74382035

Reduced:

SN5O8C17H26 (1)

Stoich.:

AB5C8D17E26 (1)

Weight, g/mol:

517.171673

ΔHf, kcal/mol:

-313.06

Dipole, Da:

4.24

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.894687

Charge, e:

 1

Chem-info

IUPAC name:

2-[[2-[5-methylidene-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-3-ium-1-yl]acetyl]amino]-3-sulfopropanoic acid

Drug info:

PubChemData

Smile

CN1CCN(CC1)CC(=O)NC(C[N+]2=CC(=C)C(=O)N(C2=O)CC(=O)O)CS(=O)(=O)O

DOS

IR

Vibrations