Geometry & MOs

Info

ID:	190062
PubChem CID:	77946594
Reduced:	O2N5H19C20 (1)
Stoich.:	A2B5C19D20 (1)
Weight, g/mol:	311.17461
ΔH_f, kcal/mol:	42.82
Dipole, Da:	8.0
IP(EA), eV:	-9.33(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CC(C2=NC(=O)C3=C(N2)C=CC(=C3)C4=CN=NC4)N

DOS

IR

Vibrations