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Compound 129
  CheckMol                        TMF02:r0:m0
MF=C23H27Cl2N3O2 MW=448.39
 30 33  0  5  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    0.7550   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5718    0.0236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2741    2.2650   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5600   -1.4628   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    0.7786   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0354    3.0200   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.0200   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8458    2.2886   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0472    4.5301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    2.2886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567    5.2851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543    3.0436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661    4.5536   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    5.3087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2851    4.5772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5945    5.3323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9040    4.6008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2135    5.3558   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5229    4.6244   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -10.5347    3.1380   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -11.8324    5.3794   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -11.8442    2.4066   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -13.1419    4.6480   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -11.8560    0.9202   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1537    3.1734   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -13.1655    0.1888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4631    2.4420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1773   -1.2977   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4749    0.9438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5  1  0  0  0  0
  3  6 01  0  1  0  0
  4  7  1  0  0  0  0
  4  8 02  0  1  0  0
  6  9 02  0  1  0  0
  7 10  1  0  1  0  0
  7 11  1  0  1  0  0
 10 12  1  0  1  0  0
 11 13  1  0  1  0  0
 12 14  1  0  1  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21 02  0  1  0  0
 20 22 01  0  1  0  0
 21 23 01  0  1  0  0
 22 24 02  0  1  0  0
 23 25  1  0  1  0  0
 23 26 02  0  2  0  0
 25 27  1  0  1  0  0
 26 28  1  0  1  0  0
 27 29  2  0  0  0  0
 27 30  1  0  1  0  0
  8  9 01  0  1  0  0
 13 14  1  0  1  0  0
 24 26 01  0  1  0  0
 28 30  1  0  1  0  0
M  END

Aripiprazole

₹ 0.00 0.00

Chemical Name - Aripiprazole
Mol Weight - 448.392
Smiles - O=C(CC1)Nc2c1ccc(OCCCCN(CC1)CCN1c1cccc(Cl)c1Cl)c2

Property Name	Property Value
Mol Name	Aripiprazole
Molweight	448.392
Monoisotopic Mass	447.148031
Clogp	4.4351
Clogs	-5.144
H Acceptors	5
H Donors	1
Total Surface Area	334.27
Relative Psa	0.12445
Polar Surface Area	44.81
Druglikeness	4.0343
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.63333
Molecular Flexibility	0.47021
Molecular Complexity	0.79548
Fragments	1
Non H Atoms	30
Non Ch Atoms	7
Electronegative Atoms	7
Rotatable Bonds	7
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	13
Symmetric Atoms	2
Amides	1
Amines	2
Alkyl Amines	1
Aromatic Amines	1
Basic Nitrogens	1
Smiles	O=C(CC1)Nc2c1ccc(OCCCCN(CC1)CCN1c1cccc(Cl)c1Cl)c2
InChIKey	InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
InChI	CEUORZQYGODEFX-UHFFFAOYSA-N

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Aripiprazole