Geometry & MOs

Info

ID:

447107

PubChem CID:

135280335

Reduced:

S3N4O12C49H56 (1)

Stoich.:

A3B4C12D49E56 (1)

Weight, g/mol:

406.130887

ΔHf, kcal/mol:

-439.19

Dipole, Da:

16.63

IP(EA), eV:

 -8.4(-1.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-[5-(3-amino-5-methyl-1H-indazol-4-yl)-6-chlorobenzimidazol-1-yl]azetidin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CCC(CC)C(=O)NC1=C(C(=C(C=C1C)C)N=C2C=C3C(=C(C4=CC(=C(C=C4O3)NC5=C(C(=C(C=C5C)C)NC(=O)C(CC)CC)C)S(=O)(=O)O)C6=CC=CC=C6S(=O)(=O)O)C=C2S(=O)(=O)O)C

DOS

IR

Vibrations