Geometry & MOs

Info

ID:	214476
PubChem CID:	85083103
Reduced:	BF3N3O6C25H33 (1)
Stoich.:	AB3C3D6E25F33 (1)
Weight, g/mol:	538.120832
ΔH_f, kcal/mol:	-494.65
Dipole, Da:	11.54
IP(EA), eV:	-9.21(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(benzylamino)-2-[1-(benzylamino)-3-(2-chloroethylamino)-3-oxoprop-1-en-2-yl]sulfonyl-N-(2-chloroethyl)prop-2-enamide

Drug info:

PubChemData

Smile

B(OC(=O)C1=CN(C2=C(C(=C(C=C2C1=O)F)N3CCC(C3)C(C)N(C)C(=O)OC(C)(C)C)OC)CC)(F)F

DOS

IR

Vibrations