Geometry & MOs

Info

ID:	218403
PubChem CID:	85089390
Reduced:	ON2C13H13 (2)
Stoich.:	AB2C13D13 (2)
Weight, g/mol:	462.10729
ΔH_f, kcal/mol:	13.24
Dipole, Da:	3.19
IP(EA), eV:	-9.17(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[bis(2-chloroethyl)amino]-2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]-4-nitrobenzoic acid

Drug info:

PubChemData

Smile

CN1CC2=C(NC(=O)C1)N=CC(=C2)C=CC(=O)N(C)CC3=CC=CC=C3C4=CC=CC=C4

DOS

IR

Vibrations