Geometry & MOs

Info

ID:	317407
PubChem CID:	126637322
Reduced:	N4C9H21 (1)
Stoich.:	A4B9C21 (1)
Weight, g/mol:	476.217203
ΔH_f, kcal/mol:	54.36
Dipole, Da:	1.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751456
Charge, e:	0

Chem-info

IUPAC name:

7-[[(3aR,4R,6R,6aR)-4-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]quinolin-2-amine

Drug info:

PubChemData

Smile

CCN1CN2CN(C[N+](C2)(C1)C)C

DOS

IR

Vibrations