Chem 1 Chloro 7 Formylisoquinoline Dsrpl

Compound 237
  CheckMol                        TMF02:r0:m0
MF=C10H6ClNO MW=191.62
 13 14  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    0.7545   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5698    0.0118   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    1.2731    2.2634   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8548    0.7662   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5581    3.0178   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0354    3.0178   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8430    2.2751   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5463    4.5267   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0472    4.5267   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2378    5.2812   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3557    5.2812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642    4.5385   -0.0000 O   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 01  0  1  0  0
  4  6 01  0  2  0  0
  4  7 02  0  1  0  0
  5  8 02  0  1  0  0
  6  9 02  0  1  0  0
  7 10 01  0  1  0  0
  9 11 01  0  1  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6  8 01  0  1  0  0
 10 11 02  0  1  0  0
M  END

1-Chloro-7-formylisoquinoline

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Chemical Name - 1-Chloro-7-formylisoquinoline
Mol Weight - 191.617
Smiles - O=Cc1ccc(ccnc2Cl)c2c1

Property Name	Property Value
Mol Name	1-Chloro-7-formylisoquinoline
Molweight	191.617
Monoisotopic Mass	191.013791
Clogp	2.4898
Clogs	-3.25
H Acceptors	2
Total Surface Area	141.58
Relative Psa	0.16959
Polar Surface Area	29.96
Druglikeness	-3.7239
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.61538
Molecular Flexibility	0.19399
Molecular Complexity	0.6909
Fragments	1
Non H Atoms	13
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	1
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	10
Aromatic Nitrogens	1
Smiles	O=Cc1ccc(ccnc2Cl)c2c1
InChIKey	InChI=1S/C10H6ClNO/c11-10-9-5-7(6-13)1-2-8(9)3-4-12-10/h1-6H
InChI	CIICCQLUDZKLTP-UHFFFAOYSA-N

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1 - 1-Chloro-7-formylisoquinoline
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1-Chloro-7-formylisoquinoline