Geometry & MOs

Info

ID:	436309
PubChem CID:	135198702
Reduced:	ClO2N5C21H24 (1)
Stoich.:	AB2C5D21E24 (1)
Weight, g/mol:	454.191773
ΔH_f, kcal/mol:	1.06
Dipole, Da:	5.08
IP(EA), eV:	-8.91(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-N-[(2E,4Z)-6-chloro-3-[4-(1-methylpiperidin-4-yl)sulfanylpiperazin-1-yl]hexa-2,4-dienyl]-1,3-oxazole-4-carboxamide

Drug info:

PubChemData

Smile

CNC1CCC(CC1)N2C=C(C=N2)C3=CC(=C(C=C3)Cl)CC(=O)C4=COC(=N4)N

DOS

IR

Vibrations