Geometry & MOs

Info

ID:	180483
PubChem CID:	76640814
Reduced:	FO2N4C26H27 (1)
Stoich.:	AB2C4D26E27 (1)
Weight, g/mol:	330.148061
ΔH_f, kcal/mol:	-44.51
Dipole, Da:	6.92
IP(EA), eV:	-8.32(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[6-[4-(isocyanomethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol

Drug info:

PubChemData

Smile

CNC1CCN(C1)C2=C(C=C(C=C2)N3CCC4=C(C3=O)C=CC(=C4)OCC5=CC=CC=N5)F

DOS

IR

Vibrations