Geometry & MOs

Info

ID:	183011
PubChem CID:	76968579
Reduced:	KSN2O6H25C26 (1)
Stoich.:	ABC2D6E25F26 (1)
Weight, g/mol:	314.09498
ΔH_f, kcal/mol:	-227.57
Dipole, Da:	18.19
IP(EA), eV:	-8.11(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-(4-amino-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl)sulfanylpropanamide

Drug info:

PubChemData

Smile

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)C(=O)OC4=CC5=C(CCC5)C=C4)C(=O)[O-])C.[K+]

DOS

IR

Vibrations