Geometry & MOs

Info

ID:	44446
PubChem CID:	10503609
Reduced:	NO4C27H45 (1)
Stoich.:	AB4C27D45 (1)
Weight, g/mol:	447.382478
ΔH_f, kcal/mol:	-225.49
Dipole, Da:	5.46
IP(EA), eV:	-8.67(0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2R,4aR)-8-amino-6-nonyl-2,3,4,4a-tetrahydropyrimido[1,6-b]oxazin-2-yl]undecan-2-one

Drug info:

PubChemData

Smile

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOC(C5)(C)C)C

DOS

IR

Vibrations