Geometry & MOs

Info

ID:

170472

PubChem CID:

75237881

Reduced:

N3S4O14C41H54 (1)

Stoich.:

A3B4C14D41E54 (1)

Weight, g/mol:

1659.561548

ΔHf, kcal/mol:

-547.1

Dipole, Da:

11.19

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.193748

Charge, e:

 0

Chem-info

IUPAC name:

None

Drug info:

PubChemData

Smile

CC(C)C(C(=O)O)NC1=C(CCCC1=CC=C2C(C3=C(N2CCCS(=O)(=O)O)C=CC(=C3)S(=O)(=O)O)(C)C)C=CC4=[N+](C5=C(C4(C)C)C=C(C=C5)S(=O)(=O)O)CCCS(=O)(=O)O

DOS

IR

Vibrations