Geometry & MOs

Info

ID:	122282
PubChem CID:	50801111
Reduced:	OS2N3C22H25 (1)
Stoich.:	AB2C3D22E25 (1)
Weight, g/mol:	445.21139
ΔH_f, kcal/mol:	31.31
Dipole, Da:	2.71
IP(EA), eV:	-9.04(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[N-[(3-methoxyphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CNC(=O)CSC2=NC3(CCCCC3)N=C2C4=CC=CS4

DOS

IR

Vibrations