Geometry & MOs

Info

ID:

321091

PubChem CID:

126664722

Reduced:

ClISO6N7H27C30 (1)

Stoich.:

ABCD6E7F27G30 (1)

Weight, g/mol:

545.152161

ΔHf, kcal/mol:

-57.66

Dipole, Da:

4.53

IP(EA), eV:

 -8.26(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[(E)-3-[(1R,12S)-3-methyl-13-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide

Drug info:

PubChemData

Smile

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)N3C[C@@H](C4=C5C(=CSC5=C(C=C43)O)CI)CCl)C)NC(=O)C6=CC(=CN6C)[N+](=O)[O-]

DOS

IR

Vibrations