Geometry & MOs

Info

ID:	26856
PubChem CID:	800105
Reduced:	NO4C15H15 (1)
Stoich.:	AB4C15D15 (1)
Weight, g/mol:	298.125218
ΔH_f, kcal/mol:	-104.04
Dipole, Da:	4.03
IP(EA), eV:	-8.79(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S)-4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

Drug info:

PubChemData

Smile

C[C@@H](C1=CC2=C(C=C1)OCCO2)NC(=O)C3=CC=CO3

DOS

IR

Vibrations