Geometry & MOs

Info

ID:	43833
PubChem CID:	10321860
Reduced:	BrSN2O3H17C21 (1)
Stoich.:	ABC2D3E17F21 (1)
Weight, g/mol:	456.15247
ΔH_f, kcal/mol:	-38.81
Dipole, Da:	2.54
IP(EA), eV:	-8.81(-1.16)
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-4-yl]methanol

Drug info:

PubChemData

Smile

CC1=C(C(N2C(=CSC2=N1)C3=CC=CC=C3)C4=C(C=CC(=C4)Br)O)C(=O)OC

DOS

IR

Vibrations