Geometry & MOs

Info

ID:	55978
PubChem CID:	17398124
Reduced:	ON5C18H19 (1)
Stoich.:	AB5C18D19 (1)
Weight, g/mol:	344.167083
ΔH_f, kcal/mol:	39.73
Dipole, Da:	11.2
IP(EA), eV:	-8.5(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[methyl-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylethanone

Drug info:

PubChemData

Smile

CCC1=C(C2=NC3=CC=CC=C3N2C(=C1)NCCNC(=O)C)C#N

DOS

IR

Vibrations