Geometry & MOs

Info

ID:

414240

PubChem CID:

135087196

Reduced:

O2S3N4C60H89 (2)

Stoich.:

A2B3C4D60E89 (2)

Weight, g/mol:

561.19698

ΔHf, kcal/mol:

-179.35

Dipole, Da:

2.6

IP(EA), eV:

 -8.29(-2.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;4-methylbenzenesulfonic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCC(CCCCCCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCCCCCC)CCCCCCCCCC)C3=CC=C(S3)C4=CC=C(C5=NSN=C45)C6=CC=C(C7=NSN=C67)C8=CC=C(S8)C9=C2C(=C(N(C2=O)CC(CCCCCCCC)CCCCCCCCCC)C2=CC=CS2)C(=O)N9CC(CCCCCCCC)CCCCCCCCCC)C1=O)C1=CC=CS1

DOS

IR

Vibrations