Chem N Alpha Chloroacetyl N Phenyl 2 6 Dichloroaniline Bcipl

Compound 76
  CheckMol                        TMF02:r0:m0
MF=C14H10Cl3NO MW=314.60
 19 20  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    0.7554   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6203    0.0236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3219    2.2662   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6321   -1.4636   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    0.7790   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6321    3.0216   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9422   -2.1954   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3455   -2.1954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405    0.0472   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422    2.2898   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2523   -1.4282   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9540   -3.6825   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3573   -3.6825   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -1.4400   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5625   -2.1600   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2641   -4.4143   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2275   -2.1718   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5743   -3.6471   -0.0000 C   0 00  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 02  0  1  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11 02  0  1  0  0
  8 12 02  0  1  0  0
  8 13 01  0  1  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 12 16 01  0  1  0  0
 13 17 02  0  1  0  0
 15 18  1  0  0  0  0
 16 19 02  0  1  0  0
  7 11 01  0  1  0  0
 17 19 01  0  1  0  0
M  END

N-(Alpha-Chloroacetyl) -N-Phenyl 2, 6-Dichloroanil

₹ 0.00 0.00

Chemical Name - N-(Alpha-Chloroacetyl) -N-Phenyl 2, 6-Dichloroaniline
Mol Weight - 314.598
Smiles - O=C(CCl)N(c1ccccc1)c(c(Cl)ccc1)c1Cl
InChI - BPEUHDIEZQWRGC-UHFFFAOYSA-N
InChIKey - InChI=1S/C14H10Cl3NO/c15-9-13(19)18(10-5-2-1-3-6-10)14-11(16)7-4-8-12(14)17/h1-8H,9H2

Property Name	Property Value
Mol Name	N-(Alpha-Chloroacetyl) -N-Phenyl 2, 6-Dichloroaniline
Molweight	314.598
Monoisotopic Mass	312.982795
Clogp	3.713
Clogs	-5.827
H Acceptors	2
Total Surface Area	221.09
Relative Psa	0.075037
Polar Surface Area	20.31
Druglikeness	1.25
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Shape Index	0.47368
Molecular Flexibility	0.45048
Molecular Complexity	0.77811
Fragments	1
Non H Atoms	19
Non Ch Atoms	5
Electronegative Atoms	5
Rotatable Bonds	3
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	1
Symmetric Atoms	5
Amides	1
Smiles	O=C(CCl)N(c1ccccc1)c(c(Cl)ccc1)c1Cl
InChIKey	InChI=1S/C14H10Cl3NO/c15-9-13(19)18(10-5-2-1-3-6-10)14-11(16)7-4-8-12(14)17/h1-8H,9H2
InChI	BPEUHDIEZQWRGC-UHFFFAOYSA-N

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1 - N-(Alpha-Chloroacetyl) -N-Phenyl 2, 6-Dichloroaniline
2 - N-(Alpha-Chloroacetyl) -N-Phenyl 2, 6-Dichloroaniline

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N-(Alpha-Chloroacetyl) -N-Phenyl 2, 6-Dichloroanil