Geometry & MOs

Info

ID:	218865
PubChem CID:	85090081
Reduced:	ClN2O8C25H28 (1)
Stoich.:	AB2C8D25E28 (1)
Weight, g/mol:	518.21184
ΔH_f, kcal/mol:	-262.05
Dipole, Da:	4.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.961027
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[(4-chloro-2,5-dimethylphenyl)sulfonyl-methylamino]phenyl]-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]prop-2-enamide

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Cl)OC2=C(C=CC=N2)OCCCC3=C(C=[N+](C=C3)C4C(C(C(C(O4)CO)O)O)O)O

DOS

IR

Vibrations