Geometry & MOs

Info

ID:	425982
PubChem CID:	135134220
Reduced:	O2N7C29H35 (1)
Stoich.:	A2B7C29D35 (1)
Weight, g/mol:	457.239022
ΔH_f, kcal/mol:	51.88
Dipole, Da:	4.8
IP(EA), eV:	-8.07(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,5S)-2-fluoro-9-methyl-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-9-azabicyclo[3.3.1]nonane

Drug info:

PubChemData

Smile

C=C1C=C(C(=CC1=NC2=CC=C(C=C2)NCCCN3C=CN=C3)NC4=CC=C(C=C4)N(CCO)CCO)N

DOS

IR

Vibrations