Geometry & MOs

Info

ID:	46540
PubChem CID:	10525088
Reduced:	NS2O5H15C19 (1)
Stoich.:	AB2C5D15E19 (1)
Weight, g/mol:	401.185175
ΔH_f, kcal/mol:	-92.18
Dipole, Da:	6.31
IP(EA), eV:	-8.83(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2-amino-5-nitrophenyl)methyl]-13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-amine

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C#CCC2(C(=O)NC(=O)S2)S(=O)(=O)C3=CC=CC=C3

DOS

IR

Vibrations