Geometry & MOs

Info

ID:	162283
PubChem CID:	57394177
Reduced:	ClSN5O5C30H38 (1)
Stoich.:	ABC5D5E30F38 (1)
Weight, g/mol:	519.241645
ΔH_f, kcal/mol:	-187.32
Dipole, Da:	1.33
IP(EA), eV:	-8.8(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-tert-butyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide

Drug info:

PubChemData

Smile

C1C[C@@H](C(=O)N(C1)CC(=O)N2CC3CC(C2)CN(C3)C(=O)C4CCNCC4)NS(=O)(=O)C5=CC6=C(C=C5)C=C(C=C6)Cl

DOS

IR

Vibrations