Geometry & MOs

Info

ID:

180298

PubChem CID:

76611103

Reduced:

PN9O18C76H78 (1)

Stoich.:

AB9C18D76E78 (1)

Weight, g/mol:

621.352418

ΔHf, kcal/mol:

-619.13

Dipole, Da:

9.18

IP(EA), eV:

 -8.74(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[1-[N-[(4,4-difluorocyclohexyl)methylsulfonyl]anilino]propan-2-yl]piperidin-4-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide

Drug info:

PubChemData

Smile

CC1CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(OCCC#N)OC3CC(OC3COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)N7C=NC8=C(N=CN=C87)NC(=O)C9=CC=C(C=C9)CNC(=O)CCCC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12)OC(=O)CCC(=O)C

DOS

IR

Vibrations