Compound 139
  CheckMol                        TMF02:r0:m0
MF=C19H19N7O6 MW=441.40
 32 34  0  4  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -0.7292   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3172   -2.2111   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6110    0.0353   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6227   -2.9403   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6227    1.5407   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9164   -0.6939   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9282   -2.1758   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6345   -4.4222   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    2.3052   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2219    0.0706   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2337    1.5760   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9400    3.8106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    4.5633   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698    6.0687   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9752    6.8332   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3878    6.8214   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9870    8.3386   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3996    8.3268   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.7050    9.0913   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.7168   10.5967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   11.3494   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223   11.3494   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   12.8548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   13.6076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3395   13.6193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   15.1130   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   12.8784   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3513   15.1247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6568   15.8892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9622   15.1600   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6685   17.3946   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3 01  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  4  6 02  0  1  0  0
  4  7 01  0  2  0  0
  5  8 02  0  1  0  0
  5  9  1  0  0  0  0
  6 10 01  0  1  0  0
  7 11 02  0  1  0  0
 10 12 02  0  1  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16 02  0  1  0  0
 15 17 01  0  1  0  0
 16 18 01  0  1  0  0
 17 19 02  0  1  0  0
 18 20 02  0  1  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  7  8 01  0  1  0  0
 11 12 01  0  1  0  0
 19 20 01  0  1  0  0
M  END

2D Structure

Folic acid

₹ 0.00 0.00

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Chemical Name - Folic acid
Mol Weight - 441.403
Smiles - NC(N1)=Nc2ncc(CNc(cc3)ccc3C(N[C@@H](CCC(O)=O)C(O)=O)=O)nc2C1=O

Property Name	Property Value
Mol Name	Folic acid
Molweight	441.403
Monoisotopic Mass	441.139683
Clogp	-1.646
Clogs	-2.837
H Acceptors	13
H Donors	6
Total Surface Area	320.39
Relative Psa	0.50395
Polar Surface Area	208.99
Druglikeness	-9.0275
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.625
Molecular Flexibility	0.53852
Molecular Complexity	0.83562
Fragments	1
Non H Atoms	32
Non Ch Atoms	13
Electronegative Atoms	13
Stereo Centers	1
Rotatable Bonds	9
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	6
Symmetric Atoms	2
Amides	2
Amines	1
Aromatic Amines	1
Aromatic Nitrogens	2
Basic Nitrogens	1
Acidic Oxygens	2
Smiles	NC(N1)=Nc2ncc(CNc(cc3)ccc3C(N[C@@H](CCC(O)=O)C(O)=O)=O)nc2C1=O
InChIKey	InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
InChI	OVBPIULPVIDEAO-LBPRGKRZSA-N

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1 — Folic acid | 2 — Folic acid