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Chemical ID: 4702899
Chemical ID:
4702899
Name [?]:
5-amino-8-methylsulfanyl-2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraene-4-carboxylic acid
SMILES [?]:
CSc1nc2ncc(c(n2n1)N)C(=O)O
InChi [?]:
InChI=1/C7H7N5O2S/c1-15-7-10-6-9-2-3(5(13)14)4(8)12(6)11-7/h2H,8H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,7,8,9,13,5,3,12,6,4,11,10,14,15,2/E:(13,14)/rA:15nCSCNCNCCCNNNCOO/rB:s1;s2;s3;d4;s5;d6;s7;d8;s5s9;d3s10;s9;s8;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H7N5O2S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.48238 |
Area: | 378.423 |
Solvation: | -1.97819 |
Coulombic: | -62.7404 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 225.229 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 0.37 |
LogP (Chemaxon): | 1.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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