Geometry & MOs

Info

ID:	328395
PubChem CID:	126705754
Reduced:	N3S3O5C17H25 (1)
Stoich.:	A3B3C5D17E25 (1)
Weight, g/mol:	520.236893
ΔH_f, kcal/mol:	-122.1
Dipole, Da:	4.9
IP(EA), eV:	-9.09(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[4-(4-butanoylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

Drug info:

PubChemData

Smile

CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)/N=C(\C)/C#CC)CCCOC

DOS

IR

Vibrations