Geometry & MOs

Info

ID:

44258

PubChem CID:

10502254

Reduced:

ClO7C21H21 (1)

Stoich.:

AB7C21D21 (1)

Weight, g/mol:

420.056008

ΔHf, kcal/mol:

-241.67

Dipole, Da:

5.53

IP(EA), eV:

 -8.82(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

15,17-diamino-N-(4-chlorophenyl)-13-thia-2,9,11-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,14,16-octaene-14-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C(=C(C(=C1)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)Cl)OC)O

DOS

IR

Vibrations