Chem 1 Chloro 7 Methoxycarbonylisoquinoline Dsrpl

Compound 302
  CheckMol                        TMF02:r0:m0
MF=C11H8ClNO2 MW=221.64
 15 16  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5040   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2690    2.2560   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3160    2.2678   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2573    3.7601   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3278    3.7718   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6203    1.5393   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0470    4.5238   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6321    4.5356   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9246    2.3030   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9363    3.7953   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2289    1.5628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2406    0.0823   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5331    2.3148   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8374    1.5745   -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 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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6  8 01  0  1  0  0
 10 11 02  0  1  0  0
M  END

1-Chloro-7-(methoxycarbonyl)isoquinoline

₹ 0.00 0.00

Chemical Name - 1-Chloro-7-(methoxycarbonyl)isoquinoline
Mol Weight - 221.643
Smiles - COC(c1ccc(ccnc2Cl)c2c1)=O

Property Name	Property Value
Mol Name	1-Chloro-7-(methoxycarbonyl)isoquinoline
Molweight	221.643
Monoisotopic Mass	221.024356
Clogp	2.4695
Clogs	-3.067
H Acceptors	3
Total Surface Area	162.05
Relative Psa	0.20987
Polar Surface Area	39.19
Druglikeness	-3.5409
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.6
Molecular Flexibility	0.25962
Molecular Complexity	0.73536
Fragments	1
Non H Atoms	15
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	2
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	10
Sp3 Atoms	2
Aromatic Nitrogens	1
Smiles	COC(c1ccc(ccnc2Cl)c2c1)=O
InChIKey	InChI=1S/C11H8ClNO2/c1-15-11(14)8-3-2-7-4-5-13-10(12)9(7)6-8/h2-6H,1H3
InChI	SZKDMOYPYAUGPM-UHFFFAOYSA-N

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1 - 1-Chloro-7-(methoxycarbonyl)isoquinoline
2 - 1-Chloro-7-(methoxycarbonyl)isoquinoline

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1-Chloro-7-(methoxycarbonyl)isoquinoline