Compound 21
  CheckMol                        TMF02:r0:m0
MF=C13H19N3O4 MW=281.31
 20 20  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -0.4194   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502   -1.9290   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682    0.3594   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.4802    1.8931   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.7982   -0.3834   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.1742    2.6599   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    2.6719   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.1281    0.3834   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.8102   -1.8931   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    1.9051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221    4.2056   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401    1.9290   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.4581   -0.3594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    2.6719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    0.5631   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1521    4.9844   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161    4.9844   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438    1.9171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -0.3475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5 02  0  1  0  0
  4  6 01  0  1  0  0
  5  7  1  0  0  0  0
  5  8 01  0  1  0  0
  6  9 02  0  1  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13 02  0  1  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
  9 13 01  0  1  0  0
M  CHG  1   2   1
M  CHG  1   3  -1
M  CHG  1  12   1
M  CHG  1  18  -1
M  END

2D Structure

Pendimethalin

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Chemical Name - Pendimethalin
Mol Weight - 281.311
Smiles - CCC(CC)Nc(c([N+]([O-])=O)cc(C)c1C)c1[N+]([O-])=O

Property Name	Property Value
Mol Name	Pendimethalin
Molweight	281.311
Monoisotopic Mass	281.137557
Clogp	1.8256
Clogs	-4.502
H Acceptors	7
H Donors	1
Total Surface Area	221.12
Relative Psa	0.32697
Polar Surface Area	103.67
Druglikeness	-4.6371
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Shape Index	0.45
Molecular Flexibility	0.57833
Molecular Complexity	0.84127
Fragments	1
Non H Atoms	20
Non Ch Atoms	7
Electronegative Atoms	7
Rotatable Bonds	6
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	10
Symmetric Atoms	2
Amines	1
Aromatic Amines	1
Acidic Oxygens	2
Smiles	CCC(CC)Nc(c([N+]([O-])=O)cc(C)c1C)c1[N+]([O-])=O
InChIKey	InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
InChI	CHIFOSRWCNZCFN-UHFFFAOYSA-N

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