Geometry & MOs

Info

ID:	218728
PubChem CID:	85089877
Reduced:	PCl2O2S2N4C19H19 (1)
Stoich.:	AB2C2D2E4F19G19 (1)
Weight, g/mol:	500.138196
ΔH_f, kcal/mol:	-45.77
Dipole, Da:	8.04
IP(EA), eV:	-9.35(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[bis(2-chloroethyl)amino]phenyl]-N-[[3-(2,5-dioxopyrrol-1-yl)phenyl]methylideneamino]butanamide

Drug info:

PubChemData

Smile

CCOP(=S)(OCC)SC1=NN=C(N1N=CC2=C(C=C(C=C2)Cl)Cl)C3=CC=CC=C3

DOS

IR

Vibrations