Geometry & MOs

Info

ID:

160217

PubChem CID:

57309563

Reduced:

SN5O5C23H27 (1)

Stoich.:

AB5C5D23E27 (1)

Weight, g/mol:

580.228162

ΔHf, kcal/mol:

-97.27

Dipole, Da:

6.83

IP(EA), eV:

 -8.91(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[2-(3-methyl-1,2,4-triazol-4-yl)butanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)S(=O)(=O)N2CCN(CC2)OC(=O)NC3=CC=C(C=C3)C4=NOC(=N4)C)C

DOS

IR

Vibrations