A1-H_CH3-NCH3-D7---S_O-p1

NameA1-H_CH3-NCH3-D7---S_O-p1
FormulaC16H12N4OS
UnitMonomer
Bound box [Å]12.315(x) 8.274(y) 1.769(z)
Volume [Å^3]180.232
Mass [au]308.359
KS HOMO [eV]-5.002
KS LUMO-1.838
KS gap3.165
Triplet en.2.130
Dipole [D]3.694
Dipole vector1.092(x), 3.529(y), 0.032(z)
Packing ratio0.230
InChIKeyBXSWYXINXZBCCU-UHFFFAOYSA-N
SMILESc1(c(ccc2nn(nc12)C)C)c1oc2c3sccc3[nH]c2c1
CANONICAL SMILESCn1nc2c(n1)c(c(cc2)C)c1cc2c(o1)c1c([nH]2)ccs1
InChIInChI=1S/C16H12N4OS/c1-8-3-4-9-14(19-20(2)18-9)13(8)12-7-11-15(21-12)16-10(17-11)5-6-22-16/h3-7,17H,1-2H3
XC func.B3LYP

DFT-relaxed molecular geometry Download as a xyz file.

2D drawing by rdkit

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