Geometry & MOs

Info

ID:	309939
PubChem CID:	126568613
Reduced:	F2O2N5C25H25 (1)
Stoich.:	A2B2C5D25E25 (1)
Weight, g/mol:	334.142976
ΔH_f, kcal/mol:	-20.6
Dipole, Da:	5.53
IP(EA), eV:	-8.89(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[3-(hydroxymethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)pyridin-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

COC1CN(C1)CC2=CC(=C(C=C2)NC(=O)/C=C/C3=CN=CC(=C3C4=NN(C=C4)C5CC5)F)F

DOS

IR

Vibrations