Geometry & MOs

Info

ID:	219518
PubChem CID:	85149080
Reduced:	ClSO2N4C30H39 (1)
Stoich.:	ABC2D4E30F39 (1)
Weight, g/mol:	554.133505
ΔH_f, kcal/mol:	-16.77
Dipole, Da:	6.82
IP(EA), eV:	-8.09(0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid

Drug info:

PubChemData

Smile

CN1C=C(N=C1)S(=O)(=O)N(C)CC2(CC2CN3CCC(CC3)CCCC4=CC=CC=C4)C5=CC(=CC=C5)Cl

DOS

IR

Vibrations