Geometry & MOs

Info

ID:	404632
PubChem CID:	135068064
Reduced:	FeOPN7C114H119 (1)
Stoich.:	ABCD7E114F119 (1)
Weight, g/mol:	397.20755
ΔH_f, kcal/mol:	476.87
Dipole, Da:	8.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 6.575520
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-N-dec-1-ynyl-4-methylbenzenesulfonamide

Drug info:

Smile

CC(C)(C)C1=CC=C(C=C1)C2=C(C3=NC4=C(C(=C([N-]4)N=C5C(=C(C(=N5)N=C6C(=C(C(=C2[N-]3)[N-]6)C7=CC=C(C=C7)C(C)(C)C)C8=CC=C(C=C8)C(C)(C)C)C9=CC=C(C=C9)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C.C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3.[Fe+4]

DOS

IR

Vibrations