Geometry & MOs

Info

ID:	309937
PubChem CID:	126568493
Reduced:	O2N5C23H25 (1)
Stoich.:	A2B5C23D25 (1)
Weight, g/mol:	412.05349
ΔH_f, kcal/mol:	28.18
Dipole, Da:	2.41
IP(EA), eV:	-8.89(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C=C(C=N1)C2=C(C=NC=C2)/C=C/C(=O)NC3=CC=CC(=C3)CN4CCOCC4

DOS

IR

Vibrations