Geometry & MOs

Info

ID:	448609
PubChem CID:	135292204
Reduced:	N5C25H33 (1)
Stoich.:	A5B25C33 (1)
Weight, g/mol:	465.219846
ΔH_f, kcal/mol:	95.9
Dipole, Da:	5.57
IP(EA), eV:	-8.29(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(4-aminosulfanylphenyl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CCCN(C[C@H](C)C(C)C)C1=NC(=C(C=C1C#N)NC2=NC=CC(=C2)C=C)C3CC3

DOS

IR

Vibrations