Chem Disopyramide AlkaliMetal

Compound 294
  CheckMol                        TMF02:r0:m0
MF=C21H29N3O MW=339.48
 25 26  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    0.7677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    2.3032   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    0.0240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226   -0.7197   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.6031   -1.4875   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.9226    0.7917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    0.0480   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    4.1025   -2.2072   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2715   -2.2312   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.5267   -2.2312   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.9106    2.3272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377   -0.7077   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.9749   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2595   -3.7427   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8986   -3.7427   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.2181    3.1069   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257   -2.2192   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5671   -4.4984   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.2061    4.6423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257    2.3632   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137    5.4221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    5.4101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8332    3.1429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137    0.8517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8 02  0  1  0  0
  5  9 01  0  1  0  0
  6 10 02  0  1  0  0
  6 11 01  0  1  0  0
  7 12  1  0  0  0  0
  8 13 01  0  1  0  0
  9 14 02  0  1  0  0
 10 15 01  0  1  0  0
 11 16 02  0  1  0  0
 12 17  1  0  0  0  0
 13 18 02  0  1  0  0
 15 19 02  0  1  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 14 18 01  0  1  0  0
 16 19 01  0  1  0  0
M  END

Disopyramide

₹ 0.00 0.00

Chemical Name - Disopyramide
Mol Weight - 339.481
Smiles - CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ncccc1)C(C)C

Property Name	Property Value
Mol Name	Disopyramide
Molweight	339.481
Monoisotopic Mass	339.231062
Clogp	2.215
Clogs	-2.418
H Acceptors	4
H Donors	1
Total Surface Area	280.32
Relative Psa	0.15279
Polar Surface Area	59.22
Druglikeness	4.2355
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.4
Molecular Flexibility	0.59729
Molecular Complexity	0.7971
Fragments	1
Non H Atoms	25
Non Ch Atoms	4
Electronegative Atoms	4
Stereo Centers	1
Rotatable Bonds	8
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	10
Symmetric Atoms	6
Amides	1
Amines	1
Alkyl Amines	1
Aromatic Nitrogens	1
Basic Nitrogens	1
Smiles	CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ncccc1)C(C)C
InChIKey	InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)
InChI	UVTNFZQICZKOEM-UHFFFAOYSA-N

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Disopyramide