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5-(4-methylpiperazin-1-yl)-2-furaldehyde
5-(4-methylpiperazin-1-yl)-2-furaldehyde
ID: BP-11202
Supplier:BroadPharm

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SMILES:c1(N2CCN(CC2)C)oc(cc1)C=O	
FORMULA: C10H14N2O2
MASS: 194.2304
EXACT MASS: 194.1055277
INTERATOMIC DISTANCES

              C   1      N   2      O   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.2500     0.0000 
   O   3    1.2492     2.2286     0.0000 
   C   4    1.2526     2.2305     2.0208     0.0000 
   C   5    2.0239     3.2359     1.2478     2.0228     0.0000 
   N   6    3.7500     2.5000     4.5994     4.6003     5.7093     0.0000 
   C   7    2.0239     3.2359     2.0194     1.2491     1.2500     5.7093 
   C   8    2.1634     1.2471     3.3441     2.6134     4.1646     2.1634 
   C   9    2.1654     1.2507     2.6136     3.3493     3.8275     2.1654 
   C  10    3.2363     4.4023     2.2277     3.2343     1.2502     6.8240 
   O  11    4.1627     5.3924     3.3413     3.8220     2.1617     7.8710 
   C  12    3.3074     2.1654     3.8632     4.3945     5.0708     1.2507 
   C  13    3.3061     2.1634     4.3905     3.8631     5.3298     1.2471 
   C  14    5.0000     3.7500     5.8254     5.8262     6.9531     1.2500 

              C   7      C   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.8270     0.0000 
   C   9    4.1663     2.1625     0.0000 
   C  10    2.2268     5.3946     4.8204     0.0000 
   O  11    2.6073     6.2549     5.9546     1.2459     0.0000 
   C  12    5.3311     2.4978     1.2500     6.0687     7.2038     0.0000 
   C  13    5.0704     1.2500     2.4978     6.5342     7.4540     2.1625 
   C  14    6.9531     3.3061     3.3074     8.0529     9.1147     2.1654 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    2.1634     0.0000 



ATOMIC CHARGES
   C   1    0.1993726100
   N   2   -0.2766166329
   O   3   -0.4366114308
   C   4    0.0567246906
   C   5    0.1890390294
   N   6   -0.2685793952
   C   7    0.0455037408
   C   8    0.1109191571
   C   9    0.1109191571
   C  10    0.2714535296
   O  11   -0.2797319099
   C  12    0.0939434665
   C  13    0.0939434665
   C  14    0.0897205212


BOND ANGLES
   2    1    3  Npl  Car   O2    126.183
   2    1    4  Npl  Car  Car    126.069
   3    1    4   O2  Car  Car    107.748
   1    2    8  Car  Npl   C3    120.077
   1    2    9  Car  Npl   C3    119.982
   8    2    9   C3  Npl   C3    119.941
   1    3    5  Car   O2  Car    108.294
   1    4    7  Car  Car  Car    107.997
   3    5   10   O2  Car   C2    126.197
   3    5    7   O2  Car  Car    107.889
   7    5   10  Car  Car   C2    125.914
  12    6   14   C3   N3   C3    119.982
  12    6   13   C3   N3   C3    119.941
  13    6   14   C3   N3   C3    120.077
   4    7    5  Car  Car  Car    108.072
   2    8   13  Npl   C3   C3    120.077
   2    9   12  Npl   C3   C3    119.982
   5   10   11  Car   C2   O2    120.008
   6   12    9   N3   C3   C3    119.982
   6   13    8   N3   C3   C3    120.077


TORSION ANGLES
   8    2    1    3    179.974
   8    2    1    4      0.026
   9    2    1    3      0.026
   9    2    1    4    179.974
   5    3    1    2    179.974
   5    3    1    4      0.026
   7    4    1    2    179.974
   7    4    1    3      0.026
  10    5    3    1    179.974
   7    5    3    1      0.026
  14    6   12    9    179.974
  13    6   12    9      0.026
   5    7    4    1      0.026
  13    8    2    1    179.974
  13    8    2    9      0.026
  12    9    2    1    179.974
  12    9    2    8      0.026
  11   10    5    3    179.974
  11   10    5    7      0.026
   6   12    9    2      0.026
   6   13    8    2      0.026
   3    5    7    4      0.026
  10    5    7    4    179.974
   8   13    6   12      0.026
   8   13    6   14    179.974