A1-H_CH3-NCH3-D3-OCH3_H-O_S-p1

NameA1-H_CH3-NCH3-D3-OCH3_H-O_S-p1
FormulaC17H15N3O2S
UnitMonomer
Bound box [Å]12.323(x) 9.332(y) 3.381(z)
Volume [Å^3]388.796
Mass [au]325.386
KS HOMO [eV]-5.071
KS LUMO-1.651
KS gap3.420
Triplet en.2.372
Dipole [D]3.228
Dipole vector3.045(x), -0.823(y), -0.687(z)
Packing ratio0.111
InChIKeyOTAGSYGWQPXBQX-UHFFFAOYSA-N
SMILESc1(c(ccc2nn(nc12)C)C)c1ccc(c2c(cco2)OC)s1
CANONICAL SMILESCOc1ccoc1c1ccc(s1)c1c(C)ccc2c1nn(n2)C
InChIInChI=1S/C17H15N3O2S/c1-10-4-5-11-16(19-20(2)18-11)15(10)13-6-7-14(23-13)17-12(21-3)8-9-22-17/h4-9H,1-3H3
XC func.B3LYP

DFT-relaxed molecular geometry Download as a xyz file.

2D drawing by rdkit

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