Geometry & MOs

Info

ID:	85915
PubChem CID:	49880131
Reduced:	ClN2O4H18C20 (1)
Stoich.:	AB2C4D18E20 (1)
Weight, g/mol:	416.119951
ΔH_f, kcal/mol:	-82.84
Dipole, Da:	3.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	-1

Chem-info

IUPAC name:

propyl 3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate;chloride

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC2=C(C=C(N=C2C=C1)C)NC3=CC=C(C=C3)C(=O)O.[Cl-]

DOS

IR

Vibrations