Geometry & MOs

Info

ID:	169876
PubChem CID:	75160632
Reduced:	Cl2O3N4C20H22 (1)
Stoich.:	A2B3C4D20E22 (1)
Weight, g/mol:	474.245333
ΔH_f, kcal/mol:	-72.06
Dipole, Da:	0.28
IP(EA), eV:	-9.16(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone

Drug info:

PubChemData

Smile

CCOC(=O)C1=NC2=CC(=C(C=C2N=C1N3CCCN(CC3)C(=O)C=CC)Cl)Cl

DOS

IR

Vibrations