Geometry & MOs

Info

ID:	343513
PubChem CID:	127266686
Reduced:	O3N5C17H27 (1)
Stoich.:	A3B5C17D27 (1)
Weight, g/mol:	345.252861
ΔH_f, kcal/mol:	-40.6
Dipole, Da:	8.39
IP(EA), eV:	-9.1(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)N1CCC(C1)N(C)C)NC2=C(C=CC=N2)[N+](=O)[O-]

DOS

IR

Vibrations