Geometry & MOs

Info

ID:	43354
PubChem CID:	10321168
Reduced:	N3O11C17H21 (1)
Stoich.:	A3B11C17D21 (1)
Weight, g/mol:	442.13682
ΔH_f, kcal/mol:	-369.55
Dipole, Da:	7.05
IP(EA), eV:	-10.19(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

Drug info:

PubChemData

Smile

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C=CN=C2[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations