Chem 6 Aminopenicillanic Acid

Compound 34
  CheckMol                        TMF02:r0:m0
MF=C8H12N2O3S MW=216.25
 14 15  0  3  1               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720    0.3180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    1.3071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    1.8135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    0.0236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431   -1.0952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826    2.4259   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    2.3199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    2.5672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126    3.4386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    2.2492   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558    4.0745   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512    1.8253   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832    4.9460   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  1  0  0
  3  1  1  1  1  0  0
  2  4  1  0  1  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  2  0  0
  3  8  1  0  1  0  0
  4  9  1  6  0  0  0
  7 10  1  0  1  0  0
  8 11  1  1  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
  4  7  1  0  1  0  0
  8 10  1  0  1  0  0
M  END

6-Aminopenicillanic acid

₹ 0.00 0.00

Chemical Name - 6-Aminopenicillanic acid
Mol Weight - 216.26
Smiles - CC(C)([C@@H]1C(O)=O)S[C@H]([C@@H]2N)N1C2=O

Property Name	Property Value
Mol Name	6-Aminopenicillanic acid
Molweight	216.26
Monoisotopic Mass	216.056863
Clogp	-2.0394
Clogs	-0.704
H Acceptors	5
H Donors	2
Total Surface Area	137.09
Relative Psa	0.55066
Polar Surface Area	108.93
Druglikeness	4.8555
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.5
Molecular Flexibility	0.17309
Molecular Complexity	0.83521
Fragments	1
Non H Atoms	14
Non Ch Atoms	6
Electronegative Atoms	6
Stereo Centers	3
Rotatable Bonds	1
Rings Closures	2
Small Rings	3
Sp3 Atoms	9
Symmetric Atoms	1
Amides	1
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Acidic Oxygens	1
Smiles	CC(C)([C@@H]1C(O)=O)S[C@H]([C@@H]2N)N1C2=O
InChIKey	InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6+/m0/s1
InChI	NGHVIOIJCVXTGV-MRKVFDINSA-N

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6-Aminopenicillanic acid