Compound 77
  CheckMol                        TMF02:r0:m0
MF=C24H26N2O4 MW=406.48
 30 33  0  7  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -0.7355   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2931   -0.7355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -2.2303   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6336    0.0356   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5861    0.0237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -2.9658   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.2254   -3.2268   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9504   -0.7118   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5743    1.5422   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.7118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -4.4249   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9623   -2.1947   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.8541   -4.5910   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2575   -3.0607   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1723    0.0475   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237   -5.8010   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.1354   -4.2707   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4654   -0.6881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -5.6350   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7584    0.0712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0515   -0.6643   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3446    0.0949   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   11.6377   -0.6406   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   10.3327    1.6134   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   11.6258   -2.1354   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9307    0.1305   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   11.6258    2.3726   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   10.3090   -2.8709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9189    1.6490   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4 02  0  1  0  0
  2  5 01  0  1  0  0
  3  6  1  0  0  0  0
  4  7 01  0  2  0  0
  4  8 01  0  1  0  0
  5  9 02  0  1  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12 01  0  1  0  0
  7 13 02  0  1  0  0
  8 14 02  0  2  0  0
  8 15 01  0  1  0  0
 11 16  1  0  0  0  0
 14 17 01  0  1  0  0
 15 18 02  0  1  0  0
 16 19  1  0  0  0  0
 17 20 02  0  1  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24 02  0  1  0  0
 23 25 01  0  1  0  0
 24 26  1  0  0  0  0
 24 27 01  0  1  0  0
 25 28 02  0  1  0  0
 26 29  1  0  0  0  0
 27 30 02  0  1  0  0
  9 13 01  0  1  0  0
 12 14 01  0  1  0  0
 18 20 01  0  1  0  0
 28 30 01  0  1  0  0
M  END

2D Structure

Carvedilol

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Chemical Name - Carvedilol
Mol Weight - 406.48
Smiles - COc(cccc1)c1OCCNCC(COc1c(c(cccc2)c2[nH]2)c2ccc1)O

Property Name	Property Value
Mol Name	Carvedilol
Molweight	406.48
Monoisotopic Mass	406.189258
Clogp	3.1668
Clogs	-4.584
H Acceptors	6
H Donors	3
Total Surface Area	319.4
Relative Psa	0.21462
Polar Surface Area	75.74
Druglikeness	3.4008
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.6
Molecular Flexibility	0.50512
Molecular Complexity	0.84746
Fragments	1
Non H Atoms	30
Non Ch Atoms	6
Electronegative Atoms	6
Stereo Centers	1
Rotatable Bonds	10
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	19
Sp3 Atoms	11
Amines	1
Alkyl Amines	1
Aromatic Nitrogens	1
Basic Nitrogens	1
Smiles	COc(cccc1)c1OCCNCC(COc1c(c(cccc2)c2[nH]2)c2ccc1)O
InChIKey
InChI	C24H26N2O4

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1 — Carvedilol | 2 — Carvedilol