Geometry & MOs

Info

ID:	81997
PubChem CID:	49855458
Reduced:	O3N5C23H29 (1)
Stoich.:	A3B5C23D29 (1)
Weight, g/mol:	437.206304
ΔH_f, kcal/mol:	-83.21
Dipole, Da:	5.63
IP(EA), eV:	-8.7(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]phenyl]-3-(oxetan-3-yl)urea

Drug info:

PubChemData

Smile

CCNC(=O)NC1=CC=CC=C1C2=NC3=C([C@@H]4CC[C@H](C3)O4)C(=N2)N5CCOC[C@@H]5C

DOS

IR

Vibrations