Geometry & MOs

Info

ID:	340588
PubChem CID:	127262599
Reduced:	O3N4C19H21 (1)
Stoich.:	A3B4C19D21 (1)
Weight, g/mol:	229.061804
ΔH_f, kcal/mol:	3.57
Dipole, Da:	5.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.777194
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid

Drug info:

PubChemData

Smile

CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)NC(=O)NC3=CC(=CC=C3)OC

DOS

IR

Vibrations