Geometry & MOs

Info

ID:

327983

PubChem CID:

126691622

Reduced:

SN4C14H16 (1)

Stoich.:

AB4C14D16 (1)

Weight, g/mol:

679.178398

ΔHf, kcal/mol:

103.31

Dipole, Da:

4.23

IP(EA), eV:

 -7.5(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

3-[13-(2,4-dicarboxyphenyl)-20-(3-sulfopropyl)-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),2,4,10,12,14,16(21)-heptaen-6-yl]propane-1-sulfinate

Drug info:

PubChemData

Smile

CC1=CS/C(=C/2\C3=C(C=N2)N(C(=C)N(C3=C)C)C)/N1

DOS

IR

Vibrations