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Compound 81
  CheckMol                        TMF02:r0:m0
MF=C18H31NO4 MW=325.45
 23 23  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106   -0.7320   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2869   -0.7320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211    0.0354   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3224   -2.2197   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5739    0.0236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -0.6966   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6329   -2.9517   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5621    1.5349   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -0.7084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435   -2.1843   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1478    0.0472   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540   -2.9163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -0.6848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5646   -2.1606   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7216    0.0708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229   -2.1724   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8751   -2.8927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1857   -2.1370   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4962   -2.8809   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8068   -2.1134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8186   -0.6021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1173   -2.8454   -0.0000 C   0  0  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  1  0  0
  5  8 02  0  1  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11 02  0  1  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  8 11 01  0  1  0  0
M  END

Bisoprolol

₹ 0.00 0.00

Chemical Name - Bisoprolol
Mol Weight - 325.447
Smiles - CC(C)NCC(COc1ccc(COCCOC(C)C)cc1)O

Property Name	Property Value
Mol Name	Bisoprolol
Molweight	325.447
Monoisotopic Mass	325.225309
Clogp	1.7248
Clogs	-2.579
H Acceptors	5
H Donors	2
Total Surface Area	276.41
Relative Psa	0.19739
Polar Surface Area	59.95
Druglikeness	-4.5181
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.78261
Molecular Flexibility	0.62782
Molecular Complexity	0.56446
Fragments	1
Non H Atoms	23
Non Ch Atoms	5
Electronegative Atoms	5
Stereo Centers	1
Rotatable Bonds	12
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	17
Symmetric Atoms	4
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Smiles	CC(C)NCC(COc1ccc(COCCOC(C)C)cc1)O
InChIKey	InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3
InChI	VHYCDWMUTMEGQY-UHFFFAOYSA-N

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Bisoprolol