Geometry & MOs

Info

ID:	187272
PubChem CID:	77553099
Reduced:	N3O3C26H33 (1)
Stoich.:	A3B3C26D33 (1)
Weight, g/mol:	403.188736
ΔH_f, kcal/mol:	-115.99
Dipole, Da:	7.97
IP(EA), eV:	-9.43(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxamide

Drug info:

PubChemData

Smile

CC(C1=CC=C(C=C1)C2CCC(=O)NC2)N3CCC(NC3=O)(CCCO)C4=CC=CC=C4

DOS

IR

Vibrations