Chem O Cresolphthalein Molychem

Compound 369
  CheckMol                        TMF02:r0:m0
MF=C22H18O4 MW=346.38
 26 29  0  5  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -0.1445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    0.9996   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521   -1.4573   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.9021    0.3854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335   -1.1321   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.7704   -2.9025   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.2149    1.1562   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1787   -0.4336   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.6247   -2.3605   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.7821   -4.0225   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.2028    2.6978   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.5396    0.7106   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.5276    0.1204   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1426   -1.9029   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.2634   -3.6974   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.5156    3.4685   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.8403    1.1803   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.8042   -0.5420   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.3590   -2.7700   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.8283    2.7098   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.5035    5.0101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7079   -2.0594   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.1531    0.1686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1410    3.4806   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9845   -2.8784   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  1  0  0
  2  4  1  0  1  0  0
  3  5  1  0  1  0  0
  4  6 02  0  2  0  0
  4  7 01  0  1  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10 01  0  1  0  0
  7 11 02  0  1  0  0
  8 12 02  0  1  0  0
  8 13 01  0  1  0  0
  9 14 02  0  1  0  0
  9 15 01  0  1  0  0
 10 16 02  0  1  0  0
 12 17 01  0  1  0  0
 13 18 02  0  1  0  0
 14 19 01  0  1  0  0
 15 20 02  0  1  0  0
 17 21 02  0  1  0  0
 17 22  1  0  0  0  0
 19 23 02  0  1  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
  5  6  1  0  1  0  0
 11 16 01  0  1  0  0
 18 21 01  0  1  0  0
 20 23 01  0  1  0  0
M  END

O-Cresolphthalein

₹ 0.00 0.00

Chemical Name - O-Cresolphthalein
Mol Weight - 346.381
Smiles - Cc(cc(C(c1c2cccc1)(c(cc1)cc(C)c1O)OC2=O)cc1)c1O

Property Name	Property Value
Mol Name	O-Cresolphthalein
Molweight	346.381
Monoisotopic Mass	346.12051
Clogp	4.226
Clogs	-3.748
H Acceptors	4
H Donors	2
Total Surface Area	254.66
Relative Psa	0.19336
Polar Surface Area	66.76
Druglikeness	-1.265
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Shape Index	0.42308
Molecular Flexibility	0.3391
Molecular Complexity	0.85157
Fragments	1
Non H Atoms	26
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	2
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3 Atoms	6
Symmetric Atoms	8
Smiles	Cc(cc(C(c1c2cccc1)(c(cc1)cc(C)c1O)OC2=O)cc1)c1O
InChIKey	InChI=1S/C22H18O4/c1-13-11-15(7-9-19(13)23)22(16-8-10-20(24)14(2)12-16)18-6-4-3-5-17(18)21(25)26-22/h3-12,23-24H,1-2H3
InChI	CPBJMKMKNCRKQB-UHFFFAOYSA-N

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O-Cresolphthalein