Geometry & MOs

Info

ID:	442670
PubChem CID:	135255225
Reduced:	ClN3O5C21H26 (1)
Stoich.:	AB3C5D21E26 (1)
Weight, g/mol:	532.271737
ΔH_f, kcal/mol:	-150.56
Dipole, Da:	4.06
IP(EA), eV:	-9.23(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CCOC(=O)C1(CC1)C2=NC(=NO2)[C@H](CC3=CC=C(C=C3)Cl)NC(=O)OC(C)(C)C

DOS

IR

Vibrations