Geometry & MOs

Info

ID:	313444
PubChem CID:	126614785
Reduced:	IN2C7H15 (1)
Stoich.:	AB2C7D15 (1)
Weight, g/mol:	635.294406
ΔH_f, kcal/mol:	16.55
Dipole, Da:	2.42
IP(EA), eV:	-8.23(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-amino-1-[4-[[(E)-4-[cyclopropyl(methyl)amino]-1-hydroxybut-2-enyl]amino]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide

Drug info:

PubChemData

Smile

CCCCN(C)/C=C\NI

DOS

IR

Vibrations