Geometry & MOs

Info

ID:	435244
PubChem CID:	135185998
Reduced:	ON3H17C19 (1)
Stoich.:	AB3C17D19 (1)
Weight, g/mol:	438.193487
ΔH_f, kcal/mol:	77.95
Dipole, Da:	5.14
IP(EA), eV:	-7.99(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-[[[6-(aminomethyl)pyrimidin-4-yl]amino]methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone;hydrochloride

Drug info:

PubChemData

Smile

CN1C=C(C=N1)N2C=CC3=C2C=CC=C3OCC4=CC=CC=C4

DOS

IR

Vibrations