Geometry & MOs

Info

ID:	138321
PubChem CID:	52347892
Reduced:	O2N4C22H29 (1)
Stoich.:	A2B4C22D29 (1)
Weight, g/mol:	368.14193
ΔH_f, kcal/mol:	4.65
Dipole, Da:	6.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754991
Charge, e:	0

Chem-info

IUPAC name:

N-cyclopropyl-2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)pyrazol-1-yl]acetamide

Drug info:

PubChemData

Smile

CC[NH+](CC)CCOC1=CC=C(C=C1)NC(=O)[C@@H](C)N2C=NC3=CC=CC=C32

DOS

IR

Vibrations