Geometry & MOs

Info

ID:	43834
PubChem CID:	10321861
Reduced:	BrON4C23H29 (1)
Stoich.:	ABC4D23E29 (1)
Weight, g/mol:	456.15247
ΔH_f, kcal/mol:	-5.27
Dipole, Da:	4.75
IP(EA), eV:	-8.41(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CN(CCC1CO)C2=NC(=NC3=C2C(=CN3C4=C(C=C(C=C4C)Br)C)C)C

DOS

IR

Vibrations