Geometry & MOs

Info

ID:	190877
PubChem CID:	78071899
Reduced:	BrN3O5C31H40 (1)
Stoich.:	AB3C5D31E40 (1)
Weight, g/mol:	461.253923
ΔH_f, kcal/mol:	-201.5
Dipole, Da:	11.23
IP(EA), eV:	-9.18(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pentan-3-ylbenzamide

Drug info:

PubChemData

Smile

CCC(C)(CC)CC(C1=CC(=C(C=C1)C(=O)O)OC2=CC(=CC=C2)Br)N3CCCC(C3)N4CC(C(=O)NC4=O)C

DOS

IR

Vibrations