Geometry & MOs

Info

ID:	321862
PubChem CID:	126667091
Reduced:	F2O2N7C25H27 (1)
Stoich.:	A2B2C7D25E27 (1)
Weight, g/mol:	521.198694
ΔH_f, kcal/mol:	-36.42
Dipole, Da:	3.51
IP(EA), eV:	-8.42(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[5-[[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CN(C)C[C@@H]1CCCN1C2=CC(=C(C=C2N)NC3=NC=CC(=N3)C4=NOC5=CC=CC=C54)OC(F)F

DOS

IR

Vibrations