Chem 3 Cyclohexylamino 1 Propane Sulphonic Acid

Compound 14
  CheckMol                        TMF02:r0:m0
MF=C9H19NO3S MW=221.31
 14 14  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    1.3167   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355   -1.2930   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -0.7355   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    0.7592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    0.0237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791    0.7829   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721    0.0475   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4651    0.8067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7581    0.0712   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532    2.3251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0511    0.8304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463    3.0843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0393    2.3488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  1  0  0
  9 11  1  0  1  0  0
 10 12  1  0  1  0  0
 11 13  1  0  1  0  0
 12 14  1  0  1  0  0
 13 14  1  0  1  0  0
M  END

[3-(Cyclohexylamino)-1-Propane Sulphonic Acid]

₹ 0.00 0.00

Chemical Name - [3-(Cyclohexylamino)-1-Propane Sulphonic Acid]
Mol Weight - 221.32
Smiles - OS(CCCNC1CCCCC1)(=O)=O

Property Name	Property Value
Mol Name	[3-(Cyclohexylamino)-1-Propane Sulphonic Acid]
Molweight	221.32
Monoisotopic Mass	221.108564
Clogp	-1.6771
Clogs	-1.537
H Acceptors	4
H Donors	2
Total Surface Area	168.97
Relative Psa	0.31449
Polar Surface Area	74.78
Druglikeness	-13.59
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.71429
Molecular Flexibility	0.59415
Molecular Complexity	0.41291
Fragments	1
Non H Atoms	14
Non Ch Atoms	5
Electronegative Atoms	5
Rotatable Bonds	5
Rings Closures	1
Small Rings	1
Sp3 Atoms	12
Symmetric Atoms	3
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Acidic Oxygens	1
Smiles	OS(CCCNC1CCCCC1)(=O)=O
InChIKey	InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)
InChI	PJWWRFATQTVXHA-UHFFFAOYSA-N

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[3-(Cyclohexylamino)-1-Propane Sulphonic Acid]