Geometry & MOs

Info

ID:

164422

PubChem CID:

74398127

Reduced:

O10N16C55H78 (1)

Stoich.:

A10B16C55D78 (1)

Weight, g/mol:

596.365031

ΔHf, kcal/mol:

-282.41

Dipole, Da:

4.03

IP(EA), eV:

 -8.32(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-[4-(dimethylamino)piperidin-1-yl]-2-(oxan-4-ylamino)benzamide

Drug info:

PubChemData

Smile

CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CN=CN2)CC3=CC=C(C=C3)CN4CCOCC4)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C

DOS

IR

Vibrations