Geometry & MOs

Info

ID:	133775
PubChem CID:	51588166
Reduced:	ON7C22H30 (1)
Stoich.:	AB7C22D30 (1)
Weight, g/mol:	407.243359
ΔH_f, kcal/mol:	78.36
Dipole, Da:	6.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.029818
Charge, e:	0

Chem-info

IUPAC name:

(S)-[2-[4-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol

Drug info:

PubChemData

Smile

CN1C=CN=C1[C@H](C2=CC=CC=C2N3CC[NH+](CC3)CC4=CN=C(N=C4)N(C)C)O

DOS

IR

Vibrations