Chem Di Ortho Tolylguanidine

Compound 7
  CheckMol                        TMF02:r0:m0
MF=C15H17N3 MW=239.32
 18 19  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    2.2694   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    2.2694   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    1.5366   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5649    1.5366   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9478    2.3048   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6476    0.0473   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8532    2.2930   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5530    0.0473   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2597    1.5720   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9596    3.8177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596   -0.6855   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1416    1.5484   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8414    3.8059   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414   -0.6974   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2716    0.0827   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1297    0.0591   -0.0000 C   0 00  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
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7 02  0  1  0  0
  5  8 01  0  1  0  0
  6  9 02  0  1  0  0
  6 10 01  0  1  0  0
  7 11 01  0  1  0  0
  7 12  1  0  0  0  0
  8 13 02  0  1  0  0
  9 14 01  0  1  0  0
  9 15  1  0  0  0  0
 10 16 02  0  1  0  0
 11 17 02  0  1  0  0
 14 18 02  0  1  0  0
 13 17 01  0  1  0  0
 16 18 01  0  1  0  0
M  END

Di Ortho Tolylguanidine

₹ 0.00 0.00

Chemical Name - Di Ortho Tolylguanidine
Mol Weight - 239.321
Smiles - Cc(cccc1)c1NC(Nc1c(C)cccc1)=N

Property Name	Property Value
Mol Name	Di Ortho Tolylguanidine
Molweight	239.321
Monoisotopic Mass	239.142247
Clogp	3.0898
Clogs	-3.512
H Acceptors	3
H Donors	3
Total Surface Area	200.77
Relative Psa	0.19186
Polar Surface Area	47.91
Druglikeness	0.85588
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.61111
Molecular Flexibility	0.43771
Molecular Complexity	0.57758
Fragments	1
Non H Atoms	18
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	2
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	2
Symmetric Atoms	8
Basic Nitrogens	1
Smiles	Cc(cccc1)c1NC(Nc1c(C)cccc1)=N
InChIKey	InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
InChI	OPNUROKCUBTKLF-UHFFFAOYSA-N

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Di Ortho Tolylguanidine