Sign In Join Free

Products Information

5-methyl-2-furaldehyde semicarbazone

5-methyl-2-furaldehyde semicarbazone ID: BBC/404
CAS:81961-80-0
Supplier:Aronis

Get a quote


SMILES:C(=O)(N/N=C/c1oc(cc1)C)N	
FORMULA: C7H9N3O2
MASS: 167.1653
EXACT MASS: 167.0694765
INTERATOMIC DISTANCES

              C   1      O   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   O   2    4.9252     0.0000 
   C   3    4.5999     1.3296     0.0000 
   N   4    2.2964     2.7836     2.3036     0.0000 
   C   5    6.2463     1.3225     2.1571     4.0721     0.0000 
   C   6    5.8358     2.1435     1.3250     3.5550     2.1597     0.0000 
   C   7    6.7246     2.1500     2.1569     4.4363     1.3427     1.3348 
   C   8    3.5103     2.3763     1.3335     1.3284     3.4491     2.3685 
   N   9    1.3201     4.1126     3.5207     1.3292     5.3950     4.6705 
   O  10    1.3297     4.7514     4.7948     2.6609     6.0485     6.1101 
   N  11    1.3360     6.2282     5.7961     3.5172     7.5447     6.9698 
   C  12    7.1528     2.3646     3.4427     5.1250     1.3250     3.4443 

              C   7      C   8      N   9      O  10      N  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4496     0.0000 
   N   9    5.6773     2.3040     0.0000 
   O  10    6.7738     3.9893     2.2994     0.0000 
   N  11    7.9460     4.6037     2.2998     2.3044     0.0000 
   C  12    2.3760     4.6856     6.4519     6.7466     8.4810     0.0000 




ATOMIC CHARGES
   C   1    0.3804400883
   O   2   -0.4561183038
   C   3    0.1655836144
   N   4   -0.1499213730
   C   5    0.1233677767
   C   6    0.0419323289
   C   7    0.0361416765
   C   8    0.1570334920
   N   9   -0.0591005637
   O  10   -0.2455048189
   N  11   -0.0663286888
   C  12    0.0724747714


BOND ANGLES
   9    1   10  Nam   C2   O2    120.397
   9    1   11  Nam   C2  Nam    119.957
  10    1   11   O2   C2  Nam    119.647
   3    2    5  Car   O2  Car    108.847
   2    3    8   O2  Car   C2    126.324
   2    3    6   O2  Car  Car    107.698
   6    3    8  Car  Car   C2    125.979
   8    4    9   C2   N2  Nam    120.213
   2    5   12   O2  Car   C3    126.545
   2    5    7   O2  Car  Car    107.545
   7    5   12  Car  Car   C3    125.910
   3    6    7  Car  Car  Car    108.377
   5    7    6  Car  Car  Car    107.533
   3    8    4  Car   C2   N2    119.860
   1    9    4   C2  Nam   N2    120.170


TORSION ANGLES
   5    2    3    8    179.974
   5    2    3    6      0.026
   2    3    8    4      0.026
   6    3    8    4    179.974
   8    4    9    1    179.974
  12    5    2    3    179.974
   7    5    2    3      0.026
   7    6    3    2      0.026
   7    6    3    8    179.974
   5    7    6    3      0.026
   3    8    4    9    179.974
   4    9    1   10      0.026
   4    9    1   11    179.974
   6    7    5    2      0.026
   6    7    5   12    179.974