Geometry & MOs

Info

ID:	442678
PubChem CID:	135255740
Reduced:	ClON9C29H34 (1)
Stoich.:	ABC9D29E34 (1)
Weight, g/mol:	466.188402
ΔH_f, kcal/mol:	75.81
Dipole, Da:	9.78
IP(EA), eV:	-8.27(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(1S,3R)-3-[[4-(1,2-benzoxazol-3-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CN(C)C/C=C/C(=O)NC1=CN=C(N=C1)CN[C@H]2CCC[C@H](C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl

DOS

IR

Vibrations