Geometry & MOs

Info

ID:	139252
PubChem CID:	52498486
Reduced:	O4N5H14C19 (1)
Stoich.:	A4B5C14D19 (1)
Weight, g/mol:	430.215095
ΔH_f, kcal/mol:	13.27
Dipole, Da:	5.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.890589
Charge, e:	0

Chem-info

IUPAC name:

(2S)-4-[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxamide

Drug info:

PubChemData

Smile

C1=CC=NC(=C1)CN2C=NC(=N2)N=C(COC3=CC4=C(C=C3)C=CC(=O)O4)[O-]

DOS

IR

Vibrations